diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
index 0e7989f53d..4c56e0149c 100644
--- a/.github/workflows/testing.yml
+++ b/.github/workflows/testing.yml
@@ -65,8 +65,6 @@ jobs:
run: |
micromamba activate a2
python -m pip install --upgrade pip
- mkdir -p ~/.abinit/pseudos
- cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
uv pip install .[strict,strict-forcefields-${{ matrix.dep-group }},abinit,approxneb,aims] --group tests
- name: Install pymatgen from master if triggered by pymatgen repo dispatch
@@ -134,14 +132,13 @@ jobs:
- name: Install conda dependencies
run: |
- micromamba install -n a2 -c conda-forge enumlib packmol bader --yes
+ # abinit is needed to generate the perturbations (dte, phonons, dde)
+ micromamba install -n a2 -c conda-forge enumlib packmol bader abinit --yes
- name: Install dependencies
run: |
micromamba activate a2
python -m pip install --upgrade pip
- mkdir -p ~/.abinit/pseudos
- cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos
uv pip install .[strict,abinit,approxneb,aims] --group tests
uv pip install torch-runstats torch_dftd
uv pip install --no-deps nequip==0.5.6
diff --git a/pyproject.toml b/pyproject.toml
index 86b7f5dacf..a146373baf 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -40,7 +40,7 @@ dependencies = [
[project.optional-dependencies]
abinit = [
- "abipy>=0.9.3",
+ "abipy>=1.0.0",
"netCDF4<1.7.5", # TODO: latest NetCDF missing 3.12 support: https://github.com/Unidata/netcdf4-python/issues/1461
]
aims = ["pymatgen-io-aims>=0.0.5", "pymatgen>=2025.10.7"]
diff --git a/src/atomate2/abinit/files.py b/src/atomate2/abinit/files.py
index af05b9f94d..3fc0eb1fe3 100644
--- a/src/atomate2/abinit/files.py
+++ b/src/atomate2/abinit/files.py
@@ -1,42 +1,78 @@
-"""Functions for manipulating Abinit files."""
+"""Functions for manipulating ABINIT files."""
from __future__ import annotations
+import contextlib
import logging
import os
+from itertools import chain
+from pathlib import Path
from typing import TYPE_CHECKING
from abipy.flowtk.utils import abi_extensions
+from jobflow.core.job import job
from monty.serialization import loadfn
+from atomate2 import SETTINGS
from atomate2.abinit.utils.common import INDIR_NAME
+from atomate2.common.files import delete_files, gzip_files
from atomate2.utils.file_client import FileClient, auto_fileclient
+from atomate2.utils.path import strip_hostname
if TYPE_CHECKING:
from collections.abc import Iterable
- from pathlib import Path
from abipy.abio.inputs import AbinitInput
from pymatgen.core.structure import Structure
+ from atomate2.abinit.sets.anaddb import AnaddbInputGenerator
from atomate2.abinit.sets.base import AbinitInputGenerator
+ from atomate2.abinit.sets.mrgddb import MrgddbInputGenerator
+ from atomate2.abinit.sets.mrgdvdb import MrgdvInputGenerator
+__all__ = [
+ "del_gzip_files",
+ "fname2ext",
+ "load_abinit_input",
+ "out_to_in",
+ "write_abinit_input_set",
+ "write_anaddb_input_set",
+ "write_mrgddb_input_set",
+ "write_mrgdv_input_set",
+]
logger = logging.getLogger(__name__)
-
ALL_ABIEXTS = abi_extensions()
-def fname2ext(filepath: Path | str) -> None | str:
- """Get the abinit extension of a given filename.
+def fname2ext(filepath: Path | str) -> str | None:
+ """
+ Get the ABINIT extension of a given filename.
+
+ Parameters
+ ----------
+ filepath : Path or str
+ Path to the file.
+
+ Returns
+ -------
+ str or None
+ The ABINIT extension if found, None otherwise.
- This will return None if no extension is found.
+ Notes
+ -----
+ For perturbations, the density file is named out_DENxx instead of
+ out_1DENxx, so the extension is normalized to 1DEN.
"""
filename = os.path.basename(filepath)
if "_" not in filename:
return None
ext = filename.split("_")[-1].replace(".nc", "")
+ if "1WF" in ext:
+ ext = "1WF"
+ if "DEN" in ext and ext[-1].isdigit():
+ ext = "1DEN"
if ext not in ALL_ABIEXTS:
return None
return ext
@@ -51,24 +87,24 @@ def out_to_in(
link_files: bool = True,
) -> None:
"""
- Copy or link abinit output files to the Abinit input directory.
+ Copy or link ABINIT output files to the ABINIT input directory.
Parameters
----------
- out_files : list of tuples
- The list of (abinit output filepath, abinit input filename) to be copied
- or linked.
+ out_files : Iterable[tuple[str, str]]
+ The list of (ABINIT output filepath, ABINIT input filename) tuples
+ to be copied or linked.
src_host : str or None
- The source hostname used to specify a remote filesystem. Can be given as
- either "username@remote_host" or just "remote_host" in which case the username
- will be inferred from the current user. If ``None``, the local filesystem will
- be used as the source.
+ The source hostname used to specify a remote filesystem. Can be given
+ as either "username@remote_host" or just "remote_host" in which case
+ the username will be inferred from the current user. If None, the
+ local filesystem will be used as the source. Default is None.
indir : Path or str
- The input directory for Abinit input files.
- file_client : .FileClient
- A file client to use for performing file operations.
+ The input directory for ABINIT input files. Default is INDIR_NAME.
+ file_client : FileClient or None
+ A file client to use for performing file operations. Default is None.
link_files : bool
- Whether to link the files instead of copying them.
+ Whether to link the files instead of copying them. Default is True.
"""
dest_dir = file_client.abspath(indir, host=None)
@@ -84,24 +120,36 @@ def out_to_in(
def load_abinit_input(
dirpath: Path | str, fname: str = "abinit_input.json"
) -> AbinitInput:
- """Load the AbinitInput object from a given directory.
+ """
+ Load the AbinitInput object from a given directory.
Parameters
----------
- dirpath
+ dirpath : Path or str
Directory to load the AbinitInput from.
- fname
- Name of the json file containing the AbinitInput.
+ fname : str
+ Name of the JSON file containing the AbinitInput.
+ Default is "abinit_input.json".
Returns
-------
AbinitInput
The AbinitInput object.
+
+ Raises
+ ------
+ NotImplementedError
+ If the specified file does not exist in the directory.
+
+ Notes
+ -----
+ Future implementation could use FileClient for remote filesystem support.
"""
+ dirpath = strip_hostname(dirpath)
abinit_input_file = os.path.join(dirpath, f"{fname}")
if not os.path.exists(abinit_input_file):
raise NotImplementedError(
- f"Cannot load AbinitInput from directory without {fname} file."
+ f"Cannot load AbinitInput from directory {dirpath} without {fname} file."
)
return loadfn(abinit_input_file)
@@ -114,21 +162,28 @@ def write_abinit_input_set(
restart_from: str | Path | list[str] | None = None,
directory: str | Path = ".",
) -> None:
- """Write the abinit inputs for a given structure using a given generator.
+ """
+ Write the ABINIT inputs for a given structure using a given generator.
Parameters
----------
- structure
- The structure for which the abinit inputs have to be written.
- input_set_generator
- The input generator used to write the abinit inputs.
- prev_outputs
+ structure : Structure
+ The structure for which the ABINIT inputs have to be written.
+ input_set_generator : AbinitInputGenerator
+ The input generator used to write the ABINIT inputs.
+ prev_outputs : str or Path or list[str] or None
The list of previous directories needed for the calculation.
- restart_from
+ Default is None.
+ restart_from : str or Path or list[str] or None
The previous directory of the same calculation (in case of a restart).
- Note that this should be provided as a list of one directory.
- directory
- Directory in which to write the abinit inputs.
+ Should be provided as a list of one directory. Default is None.
+ directory : str or Path
+ Directory in which to write the ABINIT inputs. Default is ".".
+
+ Raises
+ ------
+ RuntimeError
+ If the generated AbinitInputSet is not valid.
"""
ais = input_set_generator.get_input_set(
structure=structure,
@@ -139,3 +194,191 @@ def write_abinit_input_set(
raise RuntimeError("AbinitInputSet is not valid.")
ais.write_input(directory=directory, make_dir=True, overwrite=False)
+
+
+def write_mrgddb_input_set(
+ input_set_generator: MrgddbInputGenerator,
+ prev_outputs: str | Path | list[str] | None = None,
+ directory: str | Path = ".",
+) -> None:
+ """
+ Write the MRGDDB input using a given generator.
+
+ Parameters
+ ----------
+ input_set_generator : MrgddbInputGenerator
+ The input generator used to write the MRGDDB inputs.
+ prev_outputs : str or Path or list[str] or None
+ The list of previous directories needed for the calculation.
+ Default is None.
+ directory : str or Path
+ Directory in which to write the MRGDDB inputs. Default is ".".
+
+ Raises
+ ------
+ RuntimeError
+ If the generated MrgddbInputSet is not valid or if some previous
+ outputs do not exist.
+ """
+ mrgis = input_set_generator.get_input_set(
+ prev_outputs=prev_outputs,
+ workdir=directory,
+ )
+ if not mrgis.validate():
+ raise RuntimeError(
+ "MrgddbInputSet is not valid. Some previous outputs do not exist."
+ )
+
+ mrgis.write_input(directory=directory, make_dir=True, overwrite=False)
+
+
+def write_mrgdv_input_set(
+ input_set_generator: MrgdvInputGenerator,
+ prev_outputs: str | Path | list[str] | None = None,
+ directory: str | Path = ".",
+) -> None:
+ """
+ Write the MRGDV input using a given generator.
+
+ Parameters
+ ----------
+ input_set_generator : MrgdvInputGenerator
+ The input generator used to write the MRGDV inputs.
+ prev_outputs : str or Path or list[str] or None
+ The list of previous directories needed for the calculation.
+ Default is None.
+ directory : str or Path
+ Directory in which to write the MRGDV inputs. Default is ".".
+
+ Raises
+ ------
+ RuntimeError
+ If the generated MrgdvInputSet is not valid or if some previous
+ outputs do not exist.
+ """
+ mrgis = input_set_generator.get_input_set(
+ prev_outputs=prev_outputs,
+ workdir=directory,
+ )
+ if not mrgis.validate():
+ raise RuntimeError(
+ "MrgdvInputSet is not valid. Some previous outputs do not exist."
+ )
+
+ mrgis.write_input(directory=directory, make_dir=True, overwrite=False)
+
+
+def write_anaddb_input_set(
+ structure: Structure,
+ input_set_generator: AnaddbInputGenerator,
+ prev_outputs: str | Path | list[str] | None = None,
+ directory: str | Path = ".",
+) -> None:
+ """
+ Write the ANADDB input using a given generator.
+
+ Parameters
+ ----------
+ structure : Structure
+ The structure for the ANADDB calculation.
+ input_set_generator : AnaddbInputGenerator
+ The input generator used to write the ANADDB inputs.
+ prev_outputs : str or Path or list[str] or None
+ The list of previous directories needed for the calculation.
+ Default is None.
+ directory : str or Path
+ Directory in which to write the ANADDB inputs. Default is ".".
+
+ Raises
+ ------
+ RuntimeError
+ If the generated AnaddbInputSet is not valid or if some previous
+ outputs do not exist.
+ """
+ anais = input_set_generator.get_input_set(
+ structure=structure,
+ prev_outputs=prev_outputs,
+ )
+ if not anais.validate():
+ raise RuntimeError(
+ "AnaddbInputSet is not valid. Some previous outputs do not exist."
+ )
+
+ anais.write_input(directory=directory, make_dir=True, overwrite=False)
+
+
+# TODO: does not take the directories of the store_inputs
+@job
+def del_gzip_files(
+ outputs: list,
+ exclude_files_from_zip: list[str | Path] | None = None,
+ delete: bool = True,
+ exclude_files_from_del: list[str | Path] | None = None,
+ include_files_to_del: list[str | Path] | None = None,
+) -> None:
+ r"""
+ Delete and gzip files from a previous Job or Flow.
+
+ Parameters
+ ----------
+ outputs : list
+ Outputs of the Job or Flow that needs its files deleted/compressed.
+ exclude_files_from_zip : list[str or Path] or None
+ Filenames to exclude from compression. Supports glob file matching,
+ e.g., "\*.dat". Default is None.
+ delete : bool
+ Whether to activate deletion of files. Default is True.
+ exclude_files_from_del : list[str or Path] or None
+ Filenames to exclude from deletion. Supports glob file matching,
+ e.g., "\*.dat". Default is None.
+ include_files_to_del : list[str or Path] or None
+ Filenames to include for deletion as a list of str or Path objects
+ given relative to directory. Glob file paths are supported,
+ e.g., "\*.dat". If None, all files in the directory will be deleted.
+ Default is None.
+ """
+ dirs_to_clean = []
+ for o in outputs:
+ with contextlib.suppress(TypeError, AttributeError):
+ dirs_to_clean.append(o.dir_name)
+ with contextlib.suppress(TypeError, AttributeError, KeyError):
+ o_dirs = o["dirs"]
+ if type(o_dirs) is dict:
+ dirs_to_clean.extend(
+ list(chain(*o_dirs.values()))
+ ) # flatten values of dict
+ else:
+ dirs_to_clean.extend(o_dirs)
+ with contextlib.suppress(TypeError, AttributeError, KeyError):
+ dirs_to_clean.append(o["dir_name"]) # to zip run_rf and generate_perts
+ with contextlib.suppress(TypeError, AttributeError, KeyError):
+ dirs_to_clean.extend(
+ o.history_dirs
+ ) # to clean dirs unconverged and restarted
+
+ recursiv_dirs_to_clean = []
+ for dz_ in dirs_to_clean:
+ dz = strip_hostname(dz_)
+ recursiv_dirs_to_clean.append(Path(dz))
+ for root, _, _ in os.walk(dz):
+ recursiv_dirs_to_clean.append(Path(root))
+ # to take its own directory into account
+ recursiv_dirs_to_clean.append(Path(os.getcwd()))
+
+ if delete:
+ if include_files_to_del is None:
+ include_files_to_del = SETTINGS.ABINIT_FILES_TO_DEL
+ for d in recursiv_dirs_to_clean:
+ delete_files(
+ directory=strip_hostname(d),
+ include_files=include_files_to_del,
+ exclude_files=exclude_files_from_del,
+ allow_missing=True,
+ )
+
+ for d in recursiv_dirs_to_clean:
+ gzip_files(
+ directory=strip_hostname(d),
+ exclude_files=exclude_files_from_zip,
+ force=True,
+ )
diff --git a/src/atomate2/abinit/flows/core.py b/src/atomate2/abinit/flows/core.py
index 8219ebd9aa..1513de49c2 100644
--- a/src/atomate2/abinit/flows/core.py
+++ b/src/atomate2/abinit/flows/core.py
@@ -21,23 +21,33 @@
from atomate2.abinit.jobs.base import BaseAbinitMaker
+__all__ = ["BandStructureMaker", "RelaxFlowMaker"]
+
@dataclass
class BandStructureMaker(Maker):
"""
- Maker to generate abinit band structures.
+ Maker to generate abinit band structures and density of states.
- This is a static calculation followed by two non-self-consistent field
- calculations, one uniform and one line mode.
+ This flow consists of a static self-consistent calculation followed by
+ two non-self-consistent field calculations: one with a uniform k-point
+ mesh for density of states and one with a line-mode k-path for the
+ band structure.
Parameters
----------
name : str
Name of the flows produced by this maker.
- scf_maker : .BaseAbinitMaker
- The maker to use for the static calculation.
- bs_maker : .BaseAbinitMaker
- The maker to use for the non-self-consistent field calculations.
+ static_maker : .BaseAbinitMaker
+ The maker to use for the initial static self-consistent calculation.
+ bs_maker : .BaseAbinitMaker or None
+ The maker to use for the line-mode non-self-consistent field
+ calculation to generate the band structure. If None, the band
+ structure calculation will be skipped.
+ dos_maker : .BaseAbinitMaker or None
+ The maker to use for the uniform k-point non-self-consistent field
+ calculation to generate the density of states. If None, the DOS
+ calculation will be skipped.
"""
name: str = "band structure - dos"
@@ -50,19 +60,27 @@ def make(
structure: Structure,
restart_from: str | Path | None = None,
) -> Flow:
- """Create a band structure flow.
+ """
+ Create a band structure and density of states flow.
+
+ This method creates a workflow consisting of:
+ 1. A static self-consistent field calculation
+ 2. A uniform k-point non-SCF calculation for DOS (if dos_maker is set)
+ 3. A line-mode k-point non-SCF calculation for band structure
+ (if bs_maker is set)
Parameters
----------
structure : Structure
- A pymatgen structure object.
+ A pymatgen Structure object defining the crystal structure.
restart_from : str or Path or None
- One previous directory to restart from.
+ Path to a previous calculation directory to restart from.
Returns
-------
Flow
- A band structure flow.
+ A jobflow Flow containing the static job and any requested
+ non-self-consistent field jobs for band structure and DOS.
"""
static_job = self.static_maker.make(structure, restart_from=restart_from)
jobs = [static_job]
@@ -85,14 +103,21 @@ def make(
@dataclass
class RelaxFlowMaker(Maker):
"""
- Maker to generate a relaxation flow with abinit.
+ Maker to generate a sequential relaxation flow.
+
+ This flow runs multiple relaxation calculations in sequence, where each
+ calculation uses the output structure from the previous one. By default,
+ it performs ionic relaxation followed by full relaxation (ions + cell).
Parameters
----------
name : str
Name of the flows produced by this maker.
- relaxation_makers : .BaseAbinitMaker
- The maker or list of makers to use for the relaxation flow.
+ relaxation_makers : list[Maker]
+ A list of Maker objects to use for the sequential relaxation steps.
+ Each maker in the list will be run in order, with each subsequent
+ calculation using the relaxed structure from the previous step.
+ Defaults to [ionic_relaxation, full_relaxation].
"""
name: str = "relaxation"
@@ -108,32 +133,61 @@ def make(
structure: Structure | None = None,
restart_from: str | Path | None = None,
) -> Flow:
- """Create a relaxation flow.
+ """
+ Create a sequential relaxation flow.
+
+ The first relaxation maker uses the provided structure and optional
+ restart directory. Each subsequent relaxation uses the relaxed
+ structure from the previous calculation, allowing for progressive
+ relaxation (e.g., ions first, then ions + cell).
Parameters
----------
- structure : Structure
- A pymatgen structure object.
+ structure : Structure or None
+ A pymatgen Structure object. If None, must provide restart_from.
restart_from : str or Path or None
- One previous directory to restart from.
+ Path to a previous calculation directory to restart the first
+ relaxation from. Allows reusing wavefunctions and density.
Returns
-------
Flow
- A relaxation flow.
+ A jobflow Flow containing all sequential relaxation jobs.
+ The Flow output is set to the output of the final relaxation.
"""
relax_job1 = self.relaxation_makers[0].make(
structure=structure, restart_from=restart_from
)
jobs = [relax_job1]
for rlx_maker in self.relaxation_makers[1:]:
- rlx_job = rlx_maker.make(restart_from=jobs[-1].output.dir_name)
+ rlx_job = rlx_maker.make(prev_outputs=jobs[-1].output.dir_name)
jobs.append(rlx_job)
return Flow(jobs, output=jobs[-1].output, name=self.name)
@classmethod
- def ion_ioncell_relaxation(cls, *args, **kwargs) -> Flow:
- """Create a double relaxation (ionic relaxation + full relaxation)."""
+ def ion_ioncell_relaxation(cls, *args, **kwargs) -> RelaxFlowMaker:
+ """
+ Create a RelaxFlowMaker with ionic then full relaxation.
+
+ This convenience classmethod creates a two-step relaxation workflow:
+ first relaxing only ionic positions, then performing a full relaxation
+ of both ions and cell parameters.
+
+ Parameters
+ ----------
+ *args
+ Positional arguments passed to both RelaxMaker.ionic_relaxation()
+ and RelaxMaker.full_relaxation().
+ **kwargs
+ Keyword arguments passed to both RelaxMaker.ionic_relaxation()
+ and RelaxMaker.full_relaxation().
+
+ Returns
+ -------
+ RelaxFlowMaker
+ A RelaxFlowMaker instance configured with two sequential makers:
+ ionic relaxation followed by full relaxation.
+ """
ion_rlx_maker = RelaxMaker.ionic_relaxation(*args, **kwargs)
ioncell_rlx_maker = RelaxMaker.full_relaxation(*args, **kwargs)
return cls(relaxation_makers=[ion_rlx_maker, ioncell_rlx_maker])
diff --git a/src/atomate2/abinit/flows/dfpt_base.py b/src/atomate2/abinit/flows/dfpt_base.py
new file mode 100644
index 0000000000..649ef871ca
--- /dev/null
+++ b/src/atomate2/abinit/flows/dfpt_base.py
@@ -0,0 +1,297 @@
+"""Base DFPT abinit flow makers."""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+import numpy as np
+from abipy.abio.factories import scf_for_phonons
+from jobflow import Flow, Maker
+
+from atomate2.abinit.jobs.core import StaticMaker
+from atomate2.abinit.jobs.mrgddb import MrgddbMaker
+from atomate2.abinit.jobs.response import generate_perts
+from atomate2.abinit.sets.core import StaticSetGenerator
+
+if TYPE_CHECKING:
+ from pathlib import Path
+
+ from pymatgen.core.structure import Structure
+ from pymatgen.io.abinit.abiobjects import KSampling
+
+ from atomate2.abinit.jobs.base import BaseAbinitMaker
+
+__all__ = ["DfptFlowMaker"]
+
+
+@dataclass
+class DfptFlowMaker(Maker):
+ """
+ Maker to generate a DFPT (Density Functional Perturbation Theory) flow.
+
+ This maker creates workflows for calculating response properties using DFPT
+ with ABINIT. The flow can include various types of perturbations (DDK, DDE,
+ DTE, WFQ, phonon) and optional post-processing steps. Classmethods are
+ available to tailor the flow for specific properties.
+
+ Parameters
+ ----------
+ name : str
+ Name of the flows produced by this maker.
+ static_maker : .BaseAbinitMaker
+ The maker for the initial static self-consistent calculation.
+ Defaults to StaticMaker with scf_for_phonons factory.
+ ddk_maker : .BaseAbinitMaker or None
+ The maker for DDK (derivative of wavefunctions with respect to k)
+ calculations. Required for electric field perturbations. If None,
+ DDK calculations are skipped.
+ dde_maker : .BaseAbinitMaker or None
+ The maker for DDE (derivative with respect to electric field)
+ calculations. Requires ddk_maker to be set. If None, DDE
+ calculations are skipped.
+ dte_maker : .BaseAbinitMaker or None
+ The maker for DTE (derivative with respect to strain and electric
+ field) calculations. Requires dde_maker to be set. If None, DTE
+ calculations are skipped.
+ wfq_maker : .BaseAbinitMaker or None
+ The maker for WFQ (wavefunctions at q-points) calculations.
+ If None, WFQ calculations are skipped.
+ phonon_maker : .BaseAbinitMaker or None
+ The maker for phonon calculations (atomic displacement
+ perturbations). If None, phonon calculations are skipped.
+ mrgddb_maker : .Maker or None
+ The maker to merge derivative database (DDB) files from different
+ perturbations. Defaults to MrgddbMaker.
+ mrgdv_maker : .Maker or None
+ The maker to merge first-order potential (POT) files. If None,
+ POT file merging is skipped.
+ anaddb_maker : .Maker or None
+ The maker to analyze merged DDB files using ANADDB. Requires
+ mrgddb_maker to be set. If None, ANADDB analysis is skipped.
+ use_dde_sym : bool
+ If True, use symmetries to reduce the number of DDE perturbations
+ to only irreducible ones. Cannot be True if dte_maker is set.
+ Default is True.
+ dte_skip_permutations : bool or None
+ If True, skip creation of redundant DTE inputs. Since ABINIT
+ always computes all permutations of perturbations even when only
+ one is requested, this avoids duplicated outputs. Default is True.
+ qpt_list : list[list] or None
+ Explicit list of q-points for phonon calculations. Cannot be used
+ with ngqpt or user_qpoints_settings. Note: When using an explicit
+ q-point list, anaddb post-processing (phonon bands and DOS) is not
+ performed. For full phonon analysis, use ngqpt or
+ user_qpoints_settings to define a uniform q-point grid instead.
+ ngqpt : list or None
+ Monkhorst-Pack grid divisions for the phonon q-point mesh (e.g.,
+ [4, 4, 4]). If None (and qpt_list and user_qpoints_settings are
+ also None), defaults to the same grid as the ground state k-point
+ mesh. Cannot be used with qpt_list or user_qpoints_settings.
+ user_qpoints_settings : dict or KSampling or None
+ Custom q-point mesh settings. Can be a dict (e.g.,
+ {"reciprocal_density": 1000}) or a KSampling object. Cannot be
+ used with qpt_list or ngqpt.
+ qptopt : int or None
+ Option for q-point generation. If None, defaults to the same as
+ kptopt from the ground state calculation.
+ """
+
+ name: str = "DFPT"
+ static_maker: BaseAbinitMaker = field(
+ default_factory=lambda: StaticMaker(
+ input_set_generator=StaticSetGenerator(factory=scf_for_phonons)
+ )
+ )
+ ddk_maker: BaseAbinitMaker | None = None
+ dde_maker: BaseAbinitMaker | None = None
+ dte_maker: BaseAbinitMaker | None = None
+ wfq_maker: BaseAbinitMaker | None = None
+ phonon_maker: BaseAbinitMaker | None = None
+ mrgddb_maker: Maker | None = field(default_factory=MrgddbMaker)
+ mrgdv_maker: Maker | None = None
+ anaddb_maker: Maker | None = None
+ use_dde_sym: bool = True
+ dte_skip_permutations: bool | None = True
+ qpt_list: list[list] | None = None
+ ngqpt: list | None = None
+ qptopt: int | None = None
+ user_qpoints_settings: dict | KSampling | None = None
+
+ def __post_init__(self) -> None:
+ """
+ Validate configuration after initialization.
+
+ This method checks for incompatible parameter combinations and
+ enforces dependencies between different makers. It ensures:
+ - DDK calculations are present when DDE is requested
+ - DDE calculations are present when DTE is requested
+ - DTE is not used with DDE symmetries
+ - ANADDB has a merged DDB to analyze
+ - Only one q-point specification method is used
+
+ Raises
+ ------
+ ValueError
+ If invalid parameter combinations are detected.
+ """
+ if self.dde_maker and not self.ddk_maker:
+ raise ValueError(
+ "DDK calculations are required to continue \
+ with the DDE calculations. Either provide a DDK Maker \
+ or remove the DDE one."
+ )
+ if self.dte_maker and not self.dde_maker:
+ raise ValueError(
+ "DDE calculations are required to continue \
+ with the DTE calculations. Either provide a DDE Maker \
+ or remove the DTE one."
+ )
+ if self.dte_maker and self.use_dde_sym:
+ raise ValueError(
+ "DTE calculations require all the DDE perturbations, \
+ the use of symmetries is not allowed."
+ )
+ if self.anaddb_maker and not self.mrgddb_maker:
+ raise ValueError(
+ "Anaddb should be used to analyze a merged DDB. \
+ Either provide a Mrgddb Maker \
+ or remove the AnaddbMaker."
+ )
+ if (
+ np.sum(
+ [
+ x is not None
+ for x in [self.ngqpt, self.qpt_list, self.user_qpoints_settings]
+ ]
+ )
+ > 1
+ ):
+ raise ValueError(
+ "You can only provide one of ngqpt, qpt_list or user_qpoints_settings."
+ )
+
+ def make(
+ self,
+ structure: Structure | None = None,
+ restart_from: str | Path | None = None,
+ ) -> Flow:
+ """
+ Create a DFPT flow.
+
+ This method creates a complete DFPT workflow including static calculations,
+ perturbation calculations (DDK, DDE, DTE, WFQ, phonon), and optional
+ post-processing steps (merging DDB files and running Anaddb analysis).
+
+ Parameters
+ ----------
+ structure : Structure or None
+ A pymatgen Structure object. If None, the structure should be provided
+ through the restart_from directory.
+ restart_from : str or Path or None
+ Path to a previous calculation directory to restart from. This allows
+ reusing wavefunctions and density from a completed calculation.
+
+ Returns
+ -------
+ Flow
+ A jobflow Flow containing all the jobs for the DFPT calculation,
+ including the static job, perturbation jobs, and optional
+ merge/analysis jobs.
+ """
+ jobs = []
+ static_job = self.static_maker.make(
+ structure=structure, restart_from=restart_from
+ )
+ jobs.append(static_job)
+
+ if self.ddk_maker:
+ # the use of symmetries is not implemented for DDK
+ perturbations = [{"idir": 1}, {"idir": 2}, {"idir": 3}]
+ ddk_jobs = []
+ outputs: dict[str, list] = {"dirs": []}
+ for ipert, pert in enumerate(perturbations):
+ ddk_job = self.ddk_maker.make(
+ perturbation=pert,
+ prev_outputs=static_job.output.dir_name,
+ )
+ ddk_job.append_name(
+ f" - {ipert + 1}/{len(perturbations)}", dynamic=False
+ )
+
+ ddk_jobs.append(ddk_job)
+ outputs["dirs"].append(ddk_job.output.dir_name)
+
+ ddk_calcs = Flow(ddk_jobs, outputs)
+ jobs.append(ddk_calcs)
+
+ pert_jobs_generator = generate_perts(
+ gsinput=static_job.output.input.abinit_input,
+ skip_dte_permutations=self.dte_skip_permutations,
+ use_dde_symmetries=self.use_dde_sym,
+ ngqpt=self.ngqpt,
+ qptopt=self.qptopt,
+ qpt_list=self.qpt_list,
+ user_qpoints_settings=self.user_qpoints_settings,
+ dde_maker=self.dde_maker,
+ wfq_maker=self.wfq_maker,
+ phonon_maker=self.phonon_maker,
+ dte_maker=self.dte_maker,
+ scf_output=static_job.output.dir_name,
+ ddk_output=None if self.ddk_maker is None else ddk_calcs.output["dirs"],
+ )
+ jobs.append(pert_jobs_generator)
+
+ if self.mrgddb_maker:
+ # merge the DDE, DTE and Phonon DDB.
+ prev_outputs = [
+ pert_jobs_generator.output["dirs"][key]
+ for key, maker in [
+ ("dde", self.dde_maker),
+ ("dte", self.dte_maker),
+ ("phonon", self.phonon_maker),
+ ]
+ if maker
+ ]
+
+ mrgddb_job = self.mrgddb_maker.make(
+ prev_outputs=prev_outputs,
+ )
+
+ jobs.append(mrgddb_job)
+
+ if self.mrgdv_maker:
+ # merge the DDE and Phonon POT files.
+ prev_outputs = []
+ if self.ddk_maker:
+ prev_outputs.extend(ddk_calcs.output["dirs"])
+ prev_outputs = prev_outputs + [
+ pert_jobs_generator.output["dirs"][key]
+ for key, maker in [
+ ("dde", self.dde_maker),
+ ("dte", self.dte_maker),
+ ("phonon", self.phonon_maker),
+ ]
+ if maker
+ ]
+
+ mrgdv_job = self.mrgdv_maker.make(
+ prev_outputs=prev_outputs,
+ )
+ jobs.append(mrgdv_job)
+
+ # It could be possible to handle the case of qpt_list not None by
+ # using a different anaddb_maker that calculates only the frequencies
+ # at the selected qpoints. Unlikely case. Not handled at the moment.
+ if self.anaddb_maker and self.qpt_list is None:
+ # analyze a merged DDB.
+ anaddb_job = self.anaddb_maker.make(
+ structure=static_job.output.structure,
+ prev_outputs=mrgddb_job.output.dir_name,
+ )
+
+ jobs.append(anaddb_job)
+
+ return Flow(
+ jobs, output=[j.output for j in jobs], name=self.name
+ ) # TODO: fix outputs
diff --git a/src/atomate2/abinit/flows/dfpt_core.py b/src/atomate2/abinit/flows/dfpt_core.py
new file mode 100644
index 0000000000..ffae599c6f
--- /dev/null
+++ b/src/atomate2/abinit/flows/dfpt_core.py
@@ -0,0 +1,221 @@
+"""Core DFPT abinit flow makers."""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+import abipy.core.abinit_units as abu
+
+from atomate2.abinit.flows.dfpt_base import DfptFlowMaker
+from atomate2.abinit.jobs.anaddb import AnaddbDfptDteMaker, AnaddbPhBandsDOSMaker
+from atomate2.abinit.jobs.core import StaticMaker, WfqMaker
+from atomate2.abinit.jobs.mrgdv import MrgdvMaker
+from atomate2.abinit.jobs.response import (
+ DdeMaker,
+ DdkMaker,
+ DteMaker,
+ PhononResponseMaker,
+)
+from atomate2.abinit.sets.core import PhononsStaticSetGenerator, ShgStaticSetGenerator
+
+if TYPE_CHECKING:
+ from jobflow import Maker
+
+ from atomate2.abinit.jobs.base import BaseAbinitMaker
+
+__all__ = ["PhononMaker", "ShgFlowMaker"]
+
+
+@dataclass
+class ShgFlowMaker(DfptFlowMaker):
+ """
+ Maker to compute the static second-harmonic generation (SHG) tensor.
+
+ This maker uses DFPT to compute the electronic contribution to the static
+ second-harmonic generation (chi-2) tensor. The workflow includes DDK, DDE,
+ and DTE calculations, followed by ANADDB analysis to extract the SHG tensor.
+
+ Parameters
+ ----------
+ name : str
+ Name of the flows produced by this maker.
+ use_dde_sym : bool
+ If True, use symmetries for DDE calculations. Default is False
+ (required for DTE calculations).
+ static_maker : .BaseAbinitMaker
+ The maker for the static calculation. Defaults to StaticMaker with
+ ShgStaticSetGenerator.
+ ddk_maker : .BaseAbinitMaker
+ The maker for DDK calculations. Defaults to DdkMaker.
+ dde_maker : .BaseAbinitMaker
+ The maker for DDE calculations. Defaults to DdeMaker.
+ dte_maker : .BaseAbinitMaker
+ The maker for DTE calculations. Defaults to DteMaker.
+ anaddb_maker : .Maker or None
+ The maker to analyze the merged DDB with ANADDB. Defaults to
+ AnaddbDfptDteMaker.
+ """
+
+ name: str = "DFPT Chi2 SHG"
+ use_dde_sym: bool = False
+ static_maker: BaseAbinitMaker = field(
+ default_factory=lambda: StaticMaker(input_set_generator=ShgStaticSetGenerator())
+ )
+ ddk_maker: BaseAbinitMaker = field(default_factory=DdkMaker)
+ dde_maker: BaseAbinitMaker = field(default_factory=DdeMaker)
+ dte_maker: BaseAbinitMaker = field(default_factory=DteMaker)
+ anaddb_maker: Maker | None = field(default_factory=AnaddbDfptDteMaker)
+
+ @classmethod
+ def with_scissor(cls, scissor: float) -> ShgFlowMaker:
+ """
+ Create an ShgFlowMaker with scissor correction to the band gap.
+
+ This classmethod creates a maker configured to compute the electronic
+ contribution to the static SHG tensor with a rigid shift applied to
+ the conduction bands (scissor operator). The scissor correction is
+ useful when the ground-state calculation underestimates the band gap.
+
+ Parameters
+ ----------
+ scissor : float
+ The scissor correction to apply to the band gap, in eV. This
+ value rigidly shifts the conduction bands upward to correct for
+ band gap underestimation.
+
+ Returns
+ -------
+ ShgFlowMaker
+ An ShgFlowMaker instance configured with the specified scissor
+ correction and optimized calculation parameters.
+ """
+ return cls(
+ static_maker=StaticMaker(
+ input_set_generator=ShgStaticSetGenerator(
+ user_abinit_settings={
+ "nstep": 500,
+ "toldfe": 1e-22,
+ "autoparal": 1,
+ "npfft": 1,
+ "dfpt_sciss": scissor * abu.eV_Ha,
+ },
+ factory_kwargs={
+ "smearing": "nosmearing",
+ "spin_mode": "unpolarized",
+ "kppa": 3000,
+ "nbdbuf": 0,
+ },
+ )
+ ),
+ name="DFPT Chi2 SHG with scissor",
+ )
+
+
+@dataclass
+class PhononMaker(DfptFlowMaker):
+ """
+ Maker to generate phonon band structure and density of states flow.
+
+ This maker uses DFPT to compute phonon properties including band structure
+ and DOS. It can optionally include DDE calculations (for Born effective
+ charges and dielectric tensor), WFQ calculations, and ANADDB post-processing
+ for interpolated phonon bands and thermodynamic properties.
+
+ Parameters
+ ----------
+ name : str
+ Name of the flows produced by this maker.
+ with_dde : bool
+ If True, include DDK and DDE calculations to compute Born effective
+ charges and dielectric tensor. Default is True.
+ run_anaddb : bool
+ If True, run ANADDB to analyze the merged DDB and compute phonon
+ bands, DOS, and thermodynamic properties. Default is True.
+ run_mrgdv : bool
+ If True, merge first-order potential (POT) files. Default is False.
+ static_maker : .BaseAbinitMaker
+ The maker for the static calculation. Defaults to StaticMaker with
+ PhononsStaticSetGenerator.
+ ddk_maker : .BaseAbinitMaker or None
+ The maker for DDK calculations. Defaults to DdkMaker. Set to None
+ if with_dde is False.
+ dde_maker : .BaseAbinitMaker or None
+ The maker for DDE calculations. Defaults to DdeMaker. Set to None
+ if with_dde is False.
+ phonon_maker : .BaseAbinitMaker
+ The maker for phonon (atomic displacement) calculations. Defaults
+ to PhononResponseMaker.
+ mrgdv_maker : .Maker or None
+ The maker to merge POT files. Defaults to MrgdvMaker.
+ anaddb_maker : .Maker or None
+ The maker to analyze the merged DDB with ANADDB. Defaults to
+ AnaddbPhBandsDOSMaker.
+ wfq_maker : .BaseAbinitMaker
+ The maker for wavefunctions at q-points calculations. Defaults to
+ WfqMaker.
+ qptopt : int or None
+ Option for q-point generation. Default is 1.
+
+ Notes
+ -----
+ Q-point mesh specification (inherited from DfptFlowMaker):
+ You can specify the phonon q-point mesh using one of four methods
+ (only one can be used at a time):
+
+ - Default (recommended for high-throughput):
+ If qpt_list, ngqpt, and user_qpoints_settings are all None,
+ the q-point grid automatically matches the k-point mesh from
+ the ground state calculation. This ensures consistency and
+ enables full anaddb post-processing.
+ - qpt_list : list[list]
+ Explicit list of q-points for phonon calculations.
+ Note: anaddb post-processing (phonon bands and DOS) is not
+ available with explicit q-point lists. For full phonon
+ analysis, use ngqpt or user_qpoints_settings to define a
+ uniform q-point grid.
+ - ngqpt : list
+ Monkhorst-Pack grid divisions (e.g., [4, 4, 4]) to explicitly
+ define a uniform q-point grid different from the k-point mesh.
+ - user_qpoints_settings : dict or KSampling
+ Custom q-point settings for uniform grids, e.g.,
+ {"reciprocal_density": 1000} or a KSampling object.
+ """
+
+ name: str = "Phonon Flow"
+ with_dde: bool = True
+ run_anaddb: bool = True
+ run_mrgdv: bool = False
+ static_maker: BaseAbinitMaker = field(
+ default_factory=lambda: StaticMaker(
+ input_set_generator=PhononsStaticSetGenerator()
+ )
+ )
+ ddk_maker: BaseAbinitMaker | None = field(default_factory=DdkMaker)
+ dde_maker: BaseAbinitMaker | None = field(default_factory=DdeMaker)
+ phonon_maker: BaseAbinitMaker = field(default_factory=PhononResponseMaker)
+ mrgdv_maker: Maker | None = field(default_factory=MrgdvMaker)
+ anaddb_maker: Maker | None = field(default_factory=AnaddbPhBandsDOSMaker)
+ wfq_maker: BaseAbinitMaker = field(default_factory=WfqMaker)
+ qptopt: int | None = 1
+
+ def __post_init__(self) -> None:
+ """
+ Configure makers based on run flags.
+
+ This method conditionally disables certain calculations based on the
+ with_dde, run_mrgdv, and run_anaddb flags. When with_dde is False,
+ both DDK and DDE makers are set to None. When run_mrgdv is False,
+ the mrgdv_maker is set to None. When run_anaddb is False, the
+ anaddb_maker is set to None.
+ """
+ if not self.with_dde:
+ # DDK is a prerequisite for DDE, so both are disabled together
+ self.ddk_maker = None
+ self.dde_maker = None
+
+ if not self.run_mrgdv:
+ self.mrgdv_maker = None
+
+ if not self.run_anaddb:
+ self.anaddb_maker = None
diff --git a/src/atomate2/abinit/jobs/anaddb.py b/src/atomate2/abinit/jobs/anaddb.py
new file mode 100644
index 0000000000..b645d024ff
--- /dev/null
+++ b/src/atomate2/abinit/jobs/anaddb.py
@@ -0,0 +1,230 @@
+"""ANADDB jobs for analyzing DDB files from ABINIT DFPT calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from pathlib import Path
+from typing import TYPE_CHECKING
+
+import jobflow
+from jobflow import Maker, Response, job
+from pymatgen.phonon import PhononBandStructureSymmLine, PhononDos
+
+from atomate2.abinit.files import write_anaddb_input_set
+from atomate2.abinit.jobs.base import setup_job
+from atomate2.abinit.run import run_anaddb
+from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.sets.anaddb import (
+ AnaddbDfptDteInputGenerator,
+ AnaddbInputGenerator,
+ AnaddbPhbandsDOSInputGenerator,
+)
+
+if TYPE_CHECKING:
+ from collections.abc import Callable
+
+ from pymatgen.core.structure import Structure
+
+ from atomate2.abinit.utils.history import JobHistory
+
+logger = logging.getLogger(__name__)
+
+__all__ = ["AnaddbDfptDteMaker", "AnaddbMaker", "AnaddbPhBandsDOSMaker", "anaddb_job"]
+
+
+_DATA_OBJECTS = [
+ AbinitStoredFile,
+ PhononDos,
+ PhononBandStructureSymmLine,
+]
+
+
+def anaddb_job(method: Callable) -> job:
+ """
+ Decorate the ``make`` method of ANADDB job makers.
+
+ This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures common
+ settings for all anaddb jobs. For example, it ensures that large data objects
+ (band structures, density of states, DDB, etc) are all stored in the
+ atomate2 data store. It also configures the output schema to be an Abinit
+ :obj:`.TaskDocument`.
+
+ Any makers that return Anaddb jobs (not flows) should decorate the ``make`` method
+ with @anaddb_job. For example:
+
+ .. code-block:: python
+
+ class MyAnaddbMaker(AnaddbMaker):
+ @anaddb_job
+ def make(structure):
+ # code to run abinit job.
+ pass
+
+ Parameters
+ ----------
+ method : callable
+ A AnaddbMaker.make method. This should not be specified directly and is
+ implied by the decorator.
+
+ Returns
+ -------
+ callable
+ A decorated version of the make function that will generate Anaddb jobs.
+ """
+ return job(method, data=_DATA_OBJECTS, output_schema=AnaddbTaskDoc)
+
+
+@dataclass
+class AnaddbMaker(Maker):
+ """
+ Maker to create a job to analyze DDB files using ANADDB.
+
+ ANADDB (ANAlysis of Derivative DataBase) is an ABINIT utility that
+ post-processes derivative database (DDB) files from DFPT calculations
+ to extract physical properties.
+
+ Parameters
+ ----------
+ name : str
+ The job name.
+ input_set_generator : AnaddbInputGenerator
+ Generator for ANADDB input files. Defaults to AnaddbInputGenerator.
+ factory_kwargs : dict
+ Additional keyword arguments passed to the input set generator
+ factory methods.
+ task_document_kwargs : dict
+ Additional keyword arguments passed to AnaddbTaskDoc.from_directory().
+ """
+
+ name: str = "Anaddb"
+ input_set_generator: AnaddbInputGenerator = field(
+ default_factory=AnaddbInputGenerator
+ )
+ factory_kwargs: dict = field(default_factory=dict)
+ task_document_kwargs: dict = field(default_factory=dict)
+
+ @property
+ def calc_type(self) -> str:
+ """Get the type of calculation for this maker."""
+ return self.input_set_generator.calc_type
+
+ @anaddb_job
+ def make(
+ self,
+ structure: Structure,
+ prev_outputs: str | list[str] | None = None,
+ history: JobHistory | None = None,
+ ) -> jobflow.Response:
+ """
+ Create an ANADDB job to analyze a DDB file.
+
+ Parameters
+ ----------
+ structure : Structure
+ A pymatgen Structure object. Required for ANADDB analysis to
+ interpret the DDB file and generate outputs like phonon bands.
+ prev_outputs : str or list[str] or None
+ Path(s) to previous calculation directories containing DDB files
+ to analyze. Can be a single path or a list of paths.
+ history : JobHistory or None
+ A JobHistory object containing the history of previous jobs in
+ the workflow.
+
+ Returns
+ -------
+ Response
+ A jobflow Response containing an AnaddbTaskDoc with the analysis
+ results.
+ """
+ # Setup job and get general job configuration
+ config = setup_job(
+ structure=None,
+ prev_outputs=prev_outputs,
+ restart_from=None,
+ history=history,
+ wall_time=None,
+ )
+
+ # Write anaddb input set
+ write_anaddb_input_set(
+ structure=structure,
+ input_set_generator=self.input_set_generator,
+ prev_outputs=prev_outputs,
+ directory=config.workdir,
+ )
+
+ # Run anaddb
+ run_anaddb(
+ start_time=config.start_time,
+ )
+
+ # Parse ANADDB output
+ task_doc = AnaddbTaskDoc.from_directory(
+ Path.cwd(),
+ **self.task_document_kwargs,
+ )
+ task_doc.task_label = self.name
+
+ return Response(output=task_doc)
+
+
+@dataclass
+class AnaddbDfptDteMaker(AnaddbMaker):
+ """
+ Maker to extract DFPT properties including DTE tensors from a merged DDB.
+
+ This maker uses ANADDB to analyze merged DDB files from DFPT calculations
+ that include derivative with respect to electric field (DTE).
+ It extracts the static SHG and dielectric tensors.
+
+ Parameters
+ ----------
+ name : str
+ The job name.
+ input_set_generator : AnaddbInputGenerator
+ Generator for ANADDB input files. Defaults to
+ AnaddbDfptDteInputGenerator, which is configured for DTE analysis.
+ factory_kwargs : dict
+ Additional keyword arguments passed to the input set generator
+ factory methods.
+ task_document_kwargs : dict
+ Additional keyword arguments passed to AnaddbTaskDoc.from_directory().
+ """
+
+ name: str = "Anaddb"
+ input_set_generator: AnaddbInputGenerator = field(
+ default_factory=AnaddbDfptDteInputGenerator
+ )
+
+
+@dataclass
+class AnaddbPhBandsDOSMaker(AnaddbMaker):
+ """
+ Maker to compute phonon band structure and density of states from a DDB.
+
+ This maker uses ANADDB to interpolate phonon frequencies from a merged
+ DDB file, generating phonon band structures along high-symmetry paths
+ and phonon density of states. It can also compute thermodynamic
+ properties such as heat capacity, entropy, and free energy.
+
+ Parameters
+ ----------
+ name : str
+ The job name.
+ input_set_generator : AnaddbInputGenerator
+ Generator for ANADDB input files. Defaults to
+ AnaddbPhbandsDOSInputGenerator, which is configured for phonon
+ band structure and DOS analysis.
+ factory_kwargs : dict
+ Additional keyword arguments passed to the input set generator
+ factory methods.
+ task_document_kwargs : dict
+ Additional keyword arguments passed to AnaddbTaskDoc.from_directory().
+ """
+
+ name: str = "Anaddb PhbandsDOS"
+ input_set_generator: AnaddbInputGenerator = field(
+ default_factory=AnaddbPhbandsDOSInputGenerator
+ )
diff --git a/src/atomate2/abinit/jobs/base.py b/src/atomate2/abinit/jobs/base.py
index 863f2d8135..acb334077c 100644
--- a/src/atomate2/abinit/jobs/base.py
+++ b/src/atomate2/abinit/jobs/base.py
@@ -17,12 +17,13 @@
from atomate2.abinit.files import write_abinit_input_set
from atomate2.abinit.run import run_abinit
from atomate2.abinit.schemas.calculation import TaskState
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
from atomate2.abinit.schemas.task import AbinitTaskDoc
from atomate2.abinit.utils.common import UnconvergedError
from atomate2.abinit.utils.history import JobHistory
if TYPE_CHECKING:
- from collections.abc import Sequence
+ from collections.abc import Callable, Sequence
from abipy.flowtk.events import AbinitCriticalWarning
from pymatgen.core.structure import Structure
@@ -31,26 +32,73 @@
logger = logging.getLogger(__name__)
-__all__ = ["BaseAbinitMaker"]
+__all__ = ["BaseAbinitMaker", "JobSetupVars", "abinit_job", "setup_job"]
class JobSetupVars(NamedTuple):
+ """
+ Configuration variables for setting up an ABINIT job.
+
+ Attributes
+ ----------
+ start_time : float
+ Unix timestamp when the job started.
+ history : JobHistory
+ Job history tracking restarts and previous runs.
+ workdir : str
+ Working directory path for the job.
+ abipy_manager : None
+ Manager for AbiPy operations. Currently disabled.
+ wall_time : int or None
+ Maximum wall time in seconds, or None if no limit.
+ """
+
start_time: float
history: JobHistory
workdir: str
- abipy_manager: None # To change in the future
+ abipy_manager: None
wall_time: int | None
def setup_job(
- structure: Structure,
+ structure: Structure | None,
prev_outputs: str | Path | list[str] | None,
restart_from: str | Path | list[str] | None,
- history: JobHistory,
+ history: JobHistory | None,
wall_time: int | None,
) -> JobSetupVars:
- """Set up job."""
- # Get the start time.
+ """
+ Set up an ABINIT job with configuration and logging.
+
+ This function initializes the job environment, including creating the
+ job history, setting up the working directory, and configuring logging.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ A pymatgen Structure object. At least one of structure, prev_outputs,
+ or restart_from must be provided.
+ prev_outputs : str or Path or list[str] or None
+ Path(s) to previous calculation directories to use as inputs.
+ restart_from : str or Path or list[str] or None
+ Path(s) to previous calculation directories to restart from. If
+ provided and history is not None, a restart will be logged.
+ history : JobHistory or None
+ Job history object. If None, a new JobHistory is created.
+ wall_time : int or None
+ Maximum wall time in seconds for the job.
+
+ Returns
+ -------
+ JobSetupVars
+ Configuration variables for the job including start time, history,
+ working directory, and wall time.
+
+ Raises
+ ------
+ RuntimeError
+ If none of structure, prev_outputs, or restart_from are provided.
+ """
start_time = time.time()
if structure is None and prev_outputs is None and restart_from is None:
@@ -59,37 +107,26 @@ def setup_job(
)
if history is None:
- # Supposedly the first time the job is created
+ # First time the job is created
history = JobHistory()
elif restart_from is not None:
- # We want to log the restart only if the restart_from is due to
- # an automatic restart, not a restart from e.g. another scf or relax
- # with different parameters.
+ # Log restart only for automatic restarts (unconverged jobs),
+ # not for manual restarts with different parameters
history.log_restart()
- # Set up working directory
workdir = os.getcwd()
-
- # Log information about the start of the job
history.log_start(workdir=workdir, start_time=start_time)
- # Set up logging
+ # Configure logging to atomate2_abinit.log for all ABINIT-related loggers
log_handler = logging.FileHandler("atomate2_abinit.log")
log_handler.setFormatter(logging.Formatter(logging.BASIC_FORMAT))
logging.getLogger("pymatgen.io.abinit").addHandler(log_handler)
logging.getLogger("abipy").addHandler(log_handler)
logging.getLogger("atomate2").addHandler(log_handler)
- # Load the atomate settings for abinit to get configuration parameters
- # TODO: how to allow for tuned parameters on a per-job basis ?
- # (similar to fw_spec-passed settings)
- abipy_manager = None # Currently disabled as it is needed for autoparal,
- # which is not yet supported
- # abipy_manager = get_abipy_manager(SETTINGS)
+ # AbiPy manager currently disabled (needed for autoparal, not yet supported)
+ abipy_manager = None
- # set walltime, if possible
- # TODO: see in set_walltime, where to put this walltime_command
- # wall_time = wall_time
return JobSetupVars(
start_time=start_time,
history=history,
@@ -99,24 +136,71 @@ def setup_job(
)
+_DATA_OBJECTS = [ # either str (TaskDoc fields) or MSONable class
+ AbinitStoredFile,
+]
+
+
+def abinit_job(method: Callable) -> job:
+ """
+ Decorate the ``make`` method of ABINIT job makers.
+
+ This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures common
+ settings for all abinit jobs. For example, it ensures that large data objects
+ (band structures, density of states, DDB, etc) are all stored in the
+ atomate2 data store. It also configures the output schema to be an Abinit
+ :obj:`.TaskDocument`.
+
+ Any makers that return Abinit jobs (not flows) should decorate the ``make`` method
+ with @abinit_job. For example:
+
+ .. code-block:: python
+
+ class MyAbinitMaker(BaseAbinitMaker):
+ @abinit_job
+ def make(structure):
+ # code to run abinit job.
+ pass
+
+ Parameters
+ ----------
+ method : callable
+ A BaseAbinitMaker.make method. This should not be specified directly and is
+ implied by the decorator.
+
+ Returns
+ -------
+ callable
+ A decorated version of the make function that will generate Abinit jobs.
+ """
+ return job(method, data=_DATA_OBJECTS, output_schema=AbinitTaskDoc)
+
+
@due.dcite(Doi("10.1063/5.028827"), description="Most recent Abinit paper")
@dataclass
class BaseAbinitMaker(Maker):
"""
Base ABINIT job maker.
+ This is the base class for all ABINIT job makers. It provides common
+ functionality for running ABINIT calculations including input generation,
+ execution, output parsing, and automatic restart logic.
+
Parameters
----------
input_set_generator : AbinitInputGenerator
- Input generator to be used.
+ Generator for creating ABINIT input files.
name : str
- The job name.
- wall_time : int
- The wall time for the job.
+ The job name. Default is "base abinit job".
+ wall_time : int or None
+ Maximum wall time in seconds for the job. If None, no limit is set.
run_abinit_kwargs : dict
- Keyword arguments that will get passed to :obj:`.run_abinit`.
+ Additional keyword arguments passed to :obj:`.run_abinit`.
task_document_kwargs : dict[str, Any]
- Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
+ Additional keyword arguments passed to :obj:`.TaskDoc.from_directory`.
+ stop_jobflow_on_failure : bool
+ If True, stop the entire jobflow when this job fails after maximum
+ restarts. Default is False.
"""
input_set_generator: AbinitInputGenerator
@@ -124,12 +208,18 @@ class BaseAbinitMaker(Maker):
wall_time: int | None = None
run_abinit_kwargs: dict[str, Any] = field(default_factory=dict)
task_document_kwargs: dict[str, Any] = field(default_factory=dict)
+ handle_unsuccessful: str = SETTINGS.ABINIT_HANDLE_UNSUCCESSFUL
# class variables
CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = ()
def __post_init__(self) -> None:
- """Process post-init configuration."""
+ """
+ Initialize critical events list from class variable.
+
+ This converts the class-level CRITICAL_EVENTS tuple to an instance
+ list that can be modified per-instance if needed.
+ """
self.critical_events = list(self.CRITICAL_EVENTS)
@property
@@ -137,7 +227,7 @@ def calc_type(self) -> str:
"""Get the type of calculation for this maker."""
return self.input_set_generator.calc_type
- @job
+ @abinit_job
def make(
self,
structure: Structure | None = None,
@@ -145,16 +235,30 @@ def make(
restart_from: str | Path | list[str] | None = None,
history: JobHistory | None = None,
) -> jobflow.Job:
- """Get an ABINIT jobflow.Job.
+ """
+ Create an ABINIT job.
Parameters
----------
- structure : Structure
- A pymatgen structure object.
- prev_outputs : TODO: add description from sets.base
- restart_from : TODO: add description from sets.base
- history : JobHistory
- A JobHistory object containing the history of this job.
+ structure : Structure or None
+ A pymatgen Structure object. At least one of structure,
+ prev_outputs, or restart_from must be provided.
+ prev_outputs : str or Path or list[str] or None
+ Path(s) to previous calculation directories. Used to chain
+ calculations where outputs from previous jobs are needed as
+ inputs (e.g., using a previous DEN file).
+ restart_from : str or Path or list[str] or None
+ Path(s) to previous calculation directories to restart from.
+ Used when continuing an unconverged calculation with the same
+ parameters.
+ history : JobHistory or None
+ A JobHistory object tracking previous runs and restarts.
+
+ Returns
+ -------
+ Response
+ A jobflow Response containing an AbinitTaskDoc and potential
+ restart jobs if the calculation did not converge.
"""
# Setup job and get general job configuration
config = setup_job(
@@ -181,10 +285,10 @@ def make(
**self.run_abinit_kwargs,
)
- # parse Abinit outputs
-
+ # Parse ABINIT outputs
task_doc = AbinitTaskDoc.from_directory(
Path.cwd(),
+ additional_fields={"history_dirs": config.history.prev_dirs},
**self.task_document_kwargs,
)
task_doc.task_label = self.name
@@ -192,7 +296,7 @@ def make(
task_doc = task_doc.model_copy(update={"state": TaskState.UNCONVERGED})
task_doc.calcs_reversed[-1] = task_doc.calcs_reversed[-1].model_copy(
update={"has_abinit_completed": TaskState.UNCONVERGED}
- ) # optional I think
+ )
return self.get_response(
task_document=task_doc,
@@ -208,27 +312,70 @@ def get_response(
max_restarts: int = 5,
prev_outputs: str | tuple | list | Path | None = None,
) -> Response:
- """Get new job to restart abinit calculation."""
+ """
+ Generate a response with restart logic for unconverged calculations.
+
+ This method examines the task document state and determines whether
+ to return the result as-is, create a restart job, or stop the workflow
+ if maximum restarts are exceeded.
+
+ Parameters
+ ----------
+ task_document : AbinitTaskDoc
+ The task document from the completed calculation.
+ history : JobHistory
+ Job history tracking previous runs and restarts.
+ max_restarts : int
+ Maximum number of restart attempts. Default is 5.
+ prev_outputs : str or tuple or list or Path or None
+ Path(s) to pass to restart jobs for chaining calculations.
+
+ Returns
+ -------
+ Response
+ A jobflow Response. Contains the task document and either:
+ - Nothing else if calculation succeeded
+ - A replacement job if restarting
+ - stop_children/stop_jobflow flags if max restarts exceeded
+ depending on the value of handle_unsuccessful
+ """
if task_document.state == TaskState.SUCCESS:
return Response(
output=task_document,
)
if history.run_number > max_restarts:
- # TODO: check here if we should stop jobflow or children or
- # if we should throw an error.
unconverged_error = UnconvergedError(
self,
msg=f"Unconverged after {history.run_number} runs.",
abinit_input=task_document.input.abinit_input,
history=history,
)
- return Response(
- output=task_document,
- stop_children=True,
- stop_jobflow=False,
- stored_data={"error": unconverged_error},
- )
+ # Max restarts exceeded - action depends on self.handle_unsuccessful
+ if self.handle_unsuccessful == "error":
+ raise unconverged_error
+ if self.handle_unsuccessful == "stop_flow":
+ return Response(
+ output=task_document,
+ stop_children=True,
+ stop_jobflow=True,
+ stored_data={"error": unconverged_error},
+ )
+ if self.handle_unsuccessful == "stop_children":
+ return Response(
+ output=task_document,
+ stop_children=True,
+ stop_jobflow=False,
+ stored_data={"error": unconverged_error},
+ )
+ if self.handle_unsuccessful == "continue":
+ return Response(
+ output=task_document,
+ stop_children=False,
+ stop_jobflow=False,
+ stored_data={"error": unconverged_error},
+ )
+ raise RuntimeError(f"Unknown option for {self.handle_unsuccessful=}")
logger.info("Getting restart job.")
diff --git a/src/atomate2/abinit/jobs/core.py b/src/atomate2/abinit/jobs/core.py
index 0f7958c7ad..73c6c09c48 100644
--- a/src/atomate2/abinit/jobs/core.py
+++ b/src/atomate2/abinit/jobs/core.py
@@ -12,21 +12,22 @@
RelaxConvergenceWarning,
ScfConvergenceWarning,
)
-from jobflow import Job, job
-from atomate2.abinit.jobs.base import BaseAbinitMaker
+from atomate2.abinit.jobs.base import BaseAbinitMaker, abinit_job
from atomate2.abinit.sets.core import (
LineNonSCFSetGenerator,
NonSCFSetGenerator,
- NonScfWfqInputGenerator,
+ NscfWfqSetGenerator,
RelaxSetGenerator,
StaticSetGenerator,
UniformNonSCFSetGenerator,
)
+from atomate2.abinit.utils.history import JobHistory
if TYPE_CHECKING:
from collections.abc import Sequence
+ from jobflow import Job
from pymatgen.core.structure import Structure
from atomate2.abinit.sets.base import AbinitInputGenerator
@@ -34,15 +35,32 @@
logger = logging.getLogger(__name__)
+__all__ = [
+ "LineNonSCFMaker",
+ "NonSCFMaker",
+ "RelaxMaker",
+ "StaticMaker",
+ "UniformNonSCFMaker",
+ "WfqMaker",
+]
+
@dataclass
class StaticMaker(BaseAbinitMaker):
- """Maker to create ABINIT scf jobs.
+ """
+ Maker to create ABINIT self-consistent field (SCF) jobs.
+
+ This maker generates static SCF calculations where the electronic
+ structure is converged to self-consistency at fixed ionic positions.
Parameters
----------
+ calc_type : str
+ The calculation type identifier. Default is "scf".
name : str
- The job name.
+ The job name. Default is "Scf calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to StaticSetGenerator.
"""
calc_type: str = "scf"
@@ -58,12 +76,22 @@ class StaticMaker(BaseAbinitMaker):
@dataclass
class LineNonSCFMaker(BaseAbinitMaker):
- """Maker to create a jobs with a non-scf ABINIT calculation along a line.
+ """
+ Maker to create non-SCF calculations along high-symmetry k-point paths.
+
+ This maker generates non-self-consistent field calculations along
+ high-symmetry lines in the Brillouin zone, typically used for computing
+ band structures. Requires a previous SCF calculation to provide the
+ self-consistent density.
Parameters
----------
+ calc_type : str
+ The calculation type identifier. Default is "nscf_line".
name : str
- The job name.
+ The job name. Default is "Line non-Scf calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to LineNonSCFSetGenerator.
"""
calc_type: str = "nscf_line"
@@ -79,12 +107,21 @@ class LineNonSCFMaker(BaseAbinitMaker):
@dataclass
class UniformNonSCFMaker(BaseAbinitMaker):
- """Maker to create a jobs with a non-scf ABINIT calculation along a line.
+ """
+ Maker to create non-SCF calculations with uniform k-point meshes.
+
+ This maker generates non-self-consistent field calculations with uniform
+ k-point sampling, typically used for computing density of states.
+ Requires a previous SCF calculation to provide the self-consistent density.
Parameters
----------
+ calc_type : str
+ The calculation type identifier. Default is "nscf_uniform".
name : str
- The job name.
+ The job name. Default is "Uniform non-Scf calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to UniformNonSCFSetGenerator.
"""
calc_type: str = "nscf_uniform"
@@ -100,7 +137,23 @@ class UniformNonSCFMaker(BaseAbinitMaker):
@dataclass
class NonSCFMaker(BaseAbinitMaker):
- """Maker to create non SCF calculations."""
+ """
+ Maker to create non-SCF calculations with configurable k-point sampling.
+
+ This is a flexible non-self-consistent field maker that can generate
+ either line-mode or uniform k-point calculations depending on the mode
+ parameter. It's useful when you need to switch between calculation types
+ dynamically.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "nscf".
+ name : str
+ The job name. Default is "non-Scf calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to NonSCFSetGenerator.
+ """
calc_type: str = "nscf"
name: str = "non-Scf calculation"
@@ -109,12 +162,11 @@ class NonSCFMaker(BaseAbinitMaker):
default_factory=NonSCFSetGenerator
)
- # Non dataclass variables:
CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
NscfConvergenceWarning,
)
- @job
+ @abinit_job
def make(
self,
structure: Structure | None = None,
@@ -123,16 +175,31 @@ def make(
history: JobHistory | None = None,
mode: str = "uniform",
) -> Job:
- """Run a non-scf ABINIT job.
+ """
+ Create a non-SCF ABINIT job with configurable k-point sampling.
Parameters
----------
- structure : .Structure
- A pymatgen structure object.
+ structure : Structure or None
+ A pymatgen Structure object. At least one of structure,
+ prev_outputs, or restart_from must be provided.
+ prev_outputs : str or list[str] or None
+ Path(s) to previous SCF calculation directories to use the
+ self-consistent density.
+ restart_from : str or list[str] or None
+ Path(s) to previous calculation directories to restart from.
+ history : JobHistory or None
+ Job history tracking previous runs and restarts.
mode : str
- Type of band structure calculation. Options are:
- - "line": Full band structure along symmetry lines.
- - "uniform": Uniform mesh band structure.
+ K-point sampling mode. Options are:
+ - "line": K-points along high-symmetry lines (band structure).
+ - "uniform": Uniform k-point mesh (density of states).
+ Default is "uniform".
+
+ Returns
+ -------
+ Job
+ A jobflow Job for the non-SCF calculation.
"""
self.input_set_generator.mode = mode
@@ -146,50 +213,154 @@ def make(
@dataclass
-class NonSCFWfqMaker(NonSCFMaker):
- """Maker to create non SCF calculations for the WFQ."""
+class WfqMaker(NonSCFMaker):
+ """
+ Maker for wavefunctions at q-points (WFQ) calculations.
- calc_type: str = "nscf_wfq"
- name: str = "non-Scf calculation"
+ WFQ calculations compute wavefunctions on a k-point grid shifted by a
+ q-point. These are required for phonon calculations when the q-point
+ mesh is not commensurate with the ground-state k-point mesh.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "wfq".
+ name : str
+ The job name. Default is "WFQ nscf Calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to NscfWfqSetGenerator.
+ """
+ calc_type: str = "wfq"
+ name: str = "WFQ nscf Calculation"
input_set_generator: AbinitInputGenerator = field(
- default_factory=NonScfWfqInputGenerator
+ default_factory=NscfWfqSetGenerator
)
- # Non dataclass variables:
CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
NscfConvergenceWarning,
)
+ @abinit_job
+ def make(
+ self,
+ structure: Structure | None = None,
+ prev_outputs: str | list[str] | None = None,
+ restart_from: str | list[str] | None = None,
+ history: JobHistory | None = None,
+ mode: str = "uniform",
+ qpt: list | tuple | None = None,
+ ) -> Job:
+ """
+ Create a WFQ ABINIT job.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ A pymatgen Structure object. At least one of structure,
+ prev_outputs, or restart_from must be provided.
+ prev_outputs : str or list[str] or None
+ Path(s) to previous SCF calculation directories.
+ restart_from : str or list[str] or None
+ Path(s) to previous calculation directories to restart from.
+ history : JobHistory or None
+ Job history tracking previous runs and restarts.
+ mode : str
+ K-point sampling mode. Default is "uniform".
+ qpt : list or tuple or None
+ The q-point used to shift the k-point grid (e.g., [0.25, 0, 0]).
+ Must be provided for WFQ calculations.
+
+ Returns
+ -------
+ Job
+ A jobflow Job for the WFQ calculation.
+ """
+ self.input_set_generator.factory_kwargs.update({"qpt": qpt})
+
+ return super().make.original(
+ self,
+ structure=structure,
+ prev_outputs=prev_outputs,
+ restart_from=restart_from,
+ history=history,
+ mode=mode,
+ )
+
@dataclass
class RelaxMaker(BaseAbinitMaker):
- """Maker to create relaxation calculations."""
+ """
+ Maker to create structural relaxation calculations.
+
+ This maker performs geometry optimization where atomic positions and/or
+ lattice parameters are relaxed to minimize forces and stresses.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "relax".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to RelaxSetGenerator.
+ name : str
+ The job name. Default is "Relaxation calculation".
+ """
calc_type: str = "relax"
input_set_generator: AbinitInputGenerator = field(default_factory=RelaxSetGenerator)
name: str = "Relaxation calculation"
- # non-dataclass variables
CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
RelaxConvergenceWarning,
)
@classmethod
- def ionic_relaxation(cls, *args, **kwargs) -> Job:
- """Create an ionic relaxation maker."""
- # TODO: add the possibility to tune the RelaxInputGenerator options
- # in this class method.
+ def ionic_relaxation(cls, *args, **kwargs) -> RelaxMaker:
+ """
+ Create a RelaxMaker for ionic-only relaxation.
+
+ This classmethod creates a maker that relaxes only atomic positions
+ while keeping the cell parameters fixed.
+
+ Parameters
+ ----------
+ *args
+ Positional arguments passed to RelaxSetGenerator.
+ **kwargs
+ Keyword arguments passed to RelaxSetGenerator. The relax_cell
+ parameter will be set to False.
+
+ Returns
+ -------
+ RelaxMaker
+ A RelaxMaker configured for ionic-only relaxation.
+ """
return cls(
input_set_generator=RelaxSetGenerator(*args, relax_cell=False, **kwargs),
- name=cls.name + " (ions only)",
+ name="Relaxation calculation (ions only)",
)
@classmethod
- def full_relaxation(cls, *args, **kwargs) -> Job:
- """Create a full relaxation maker."""
- # TODO: add the possibility to tune the RelaxInputGenerator options
- # in this class method.
+ def full_relaxation(cls, *args, **kwargs) -> RelaxMaker:
+ """
+ Create a RelaxMaker for full structural relaxation.
+
+ This classmethod creates a maker that relaxes both atomic positions
+ and cell parameters (shape and volume).
+
+ Parameters
+ ----------
+ *args
+ Positional arguments passed to RelaxSetGenerator.
+ **kwargs
+ Keyword arguments passed to RelaxSetGenerator. The relax_cell
+ parameter will be set to True.
+
+ Returns
+ -------
+ RelaxMaker
+ A RelaxMaker configured for full structural relaxation.
+ """
return cls(
input_set_generator=RelaxSetGenerator(*args, relax_cell=True, **kwargs)
)
diff --git a/src/atomate2/abinit/jobs/mrgddb.py b/src/atomate2/abinit/jobs/mrgddb.py
new file mode 100644
index 0000000000..0d009ec9a9
--- /dev/null
+++ b/src/atomate2/abinit/jobs/mrgddb.py
@@ -0,0 +1,155 @@
+"""MRGDDB jobs for merging derivative database files from ABINIT DFPT calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from pathlib import Path
+from typing import TYPE_CHECKING
+
+import jobflow
+import numpy as np
+from jobflow import Maker, Response, job
+
+from atomate2.abinit.files import write_mrgddb_input_set
+from atomate2.abinit.jobs.base import setup_job
+from atomate2.abinit.run import run_mrgddb
+from atomate2.abinit.schemas.mrgddb import MrgddbTaskDoc
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.sets.mrgddb import MrgddbInputGenerator
+
+if TYPE_CHECKING:
+ from collections.abc import Callable
+
+ from atomate2.abinit.utils.history import JobHistory
+
+logger = logging.getLogger(__name__)
+
+__all__ = [
+ "MrgddbMaker",
+ "mrgddb_job",
+]
+
+_MRGDDB_DATA_OBJECTS = [
+ AbinitStoredFile,
+]
+
+
+def mrgddb_job(method: Callable) -> job:
+ """
+ Decorate the ``make`` method of MRGDDB job makers.
+
+ This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures
+ common settings for all MRGDDB jobs. It ensures that large data objects
+ (merged DDB files) are stored in the atomate2 data store and configures
+ the output schema to be a :obj:`.MrgddbTaskDoc`.
+
+ Any makers that return MRGDDB jobs (not flows) should decorate the ``make``
+ method with @mrgddb_job. For example:
+
+ .. code-block:: python
+
+ class MyMrgddbMaker(MrgddbMaker):
+ @mrgddb_job
+ def make(prev_outputs):
+ # code to run mrgddb job.
+ pass
+
+ Parameters
+ ----------
+ method : callable
+ A MrgddbMaker.make method. This should not be specified directly and
+ is implied by the decorator.
+
+ Returns
+ -------
+ callable
+ A decorated version of the make function that will generate MRGDDB jobs.
+ """
+ return job(method, data=_MRGDDB_DATA_OBJECTS, output_schema=MrgddbTaskDoc)
+
+
+@dataclass
+class MrgddbMaker(Maker):
+ """
+ Maker to create jobs for merging DDB files using MRGDDB.
+
+ MRGDDB (MeRGe Derivative DataBase) is an ABINIT utility that merges
+ multiple derivative database (DDB) files from different DFPT calculations
+ into a single DDB file. This is typically needed before running ANADDB
+ analysis.
+
+ Parameters
+ ----------
+ name : str
+ The job name. Default is "Merge DDB".
+ input_set_generator : MrgddbInputGenerator
+ Generator for MRGDDB input files. Defaults to MrgddbInputGenerator.
+ """
+
+ name: str = "Merge DDB"
+ input_set_generator: MrgddbInputGenerator = field(
+ default_factory=MrgddbInputGenerator
+ )
+
+ @property
+ def calc_type(self) -> str:
+ """Get the type of calculation for this maker."""
+ return self.input_set_generator.calc_type
+
+ @mrgddb_job
+ def make(
+ self,
+ prev_outputs: list[str] | None = None,
+ history: JobHistory | None = None,
+ ) -> jobflow.Response:
+ """
+ Create a MRGDDB job to merge DDB files.
+
+ Parameters
+ ----------
+ prev_outputs : list[str] or None
+ List of paths to previous calculation directories containing DDB
+ files to merge. Can be a nested list, which will be flattened.
+ Must be provided to merge DDB files.
+ history : JobHistory or None
+ A JobHistory object containing the history of previous jobs in
+ the workflow.
+
+ Returns
+ -------
+ Response
+ A jobflow Response containing a MrgddbTaskDoc with the merged
+ DDB file information.
+ """
+ # Flatten nested list of previous output directories
+ prev_outputs = list(np.hstack(prev_outputs))
+
+ # Setup job and get general job configuration
+ config = setup_job(
+ structure=None,
+ prev_outputs=prev_outputs,
+ restart_from=None,
+ history=history,
+ wall_time=None,
+ )
+
+ # Write mrgddb input set
+ write_mrgddb_input_set(
+ input_set_generator=self.input_set_generator,
+ prev_outputs=prev_outputs,
+ directory=config.workdir,
+ )
+
+ # Run mrgddb
+ run_mrgddb(
+ start_time=config.start_time,
+ )
+
+ # Parse MRGDDB output
+ task_doc = MrgddbTaskDoc.from_directory(Path.cwd())
+ task_doc.task_label = self.name
+
+ return Response(
+ output=task_doc,
+ )
diff --git a/src/atomate2/abinit/jobs/mrgdv.py b/src/atomate2/abinit/jobs/mrgdv.py
new file mode 100644
index 0000000000..6d77765e48
--- /dev/null
+++ b/src/atomate2/abinit/jobs/mrgdv.py
@@ -0,0 +1,155 @@
+"""MRGDV jobs for merging first-order potential files from ABINIT DFPT calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from pathlib import Path
+from typing import TYPE_CHECKING
+
+import jobflow
+import numpy as np
+from jobflow import Maker, Response, job
+
+from atomate2.abinit.files import write_mrgdv_input_set
+from atomate2.abinit.jobs.base import setup_job
+from atomate2.abinit.run import run_mrgdv
+from atomate2.abinit.schemas.mrgdvdb import MrgdvdbTaskDoc
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.sets.mrgdvdb import MrgdvInputGenerator
+
+if TYPE_CHECKING:
+ from collections.abc import Callable
+
+ from atomate2.abinit.utils.history import JobHistory
+
+logger = logging.getLogger(__name__)
+
+__all__ = [
+ "MrgdvMaker",
+ "mrgdv_job",
+]
+
+_MRGDV_DATA_OBJECTS = [
+ AbinitStoredFile,
+]
+
+
+def mrgdv_job(method: Callable) -> job:
+ """
+ Decorate the ``make`` method of MRGDV job makers.
+
+ This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures
+ common settings for all MRGDV jobs. It ensures that large data objects
+ (merged POT files) are stored in the atomate2 data store and configures
+ the output schema to be a :obj:`.MrgdvdbTaskDoc`.
+
+ Any makers that return MRGDV jobs (not flows) should decorate the ``make``
+ method with @mrgdv_job. For example:
+
+ .. code-block:: python
+
+ class MyMrgdvMaker(MrgdvMaker):
+ @mrgdv_job
+ def make(prev_outputs):
+ # code to run mrgdv job.
+ pass
+
+ Parameters
+ ----------
+ method : callable
+ A MrgdvMaker.make method. This should not be specified directly and
+ is implied by the decorator.
+
+ Returns
+ -------
+ callable
+ A decorated version of the make function that will generate MRGDV jobs.
+ """
+ return job(method, data=_MRGDV_DATA_OBJECTS, output_schema=MrgdvdbTaskDoc)
+
+
+@dataclass
+class MrgdvMaker(Maker):
+ """
+ Maker to create jobs for merging POT files using MRGDV.
+
+ MRGDV (MeRGe Derivative of V) is an ABINIT utility that merges multiple
+ first-order potential (POT) files from different DFPT calculations into
+ a single DVDB file. This is typically needed for non-linear response
+ calculations or for efficient storage of first-order potentials.
+
+ Parameters
+ ----------
+ name : str
+ The job name. Default is "Merge DVDB".
+ input_set_generator : MrgdvInputGenerator
+ Generator for MRGDV input files. Defaults to MrgdvInputGenerator.
+ """
+
+ name: str = "Merge DVDB"
+ input_set_generator: MrgdvInputGenerator = field(
+ default_factory=MrgdvInputGenerator
+ )
+
+ @property
+ def calc_type(self) -> str:
+ """Get the type of calculation for this maker."""
+ return self.input_set_generator.calc_type
+
+ @mrgdv_job
+ def make(
+ self,
+ prev_outputs: list[str] | None = None,
+ history: JobHistory | None = None,
+ ) -> jobflow.Response:
+ """
+ Create a MRGDV job to merge POT files.
+
+ Parameters
+ ----------
+ prev_outputs : list[str] or None
+ List of paths to previous calculation directories containing POT
+ files to merge. Can be a nested list, which will be flattened.
+ Must be provided to merge POT files.
+ history : JobHistory or None
+ A JobHistory object containing the history of previous jobs in
+ the workflow.
+
+ Returns
+ -------
+ Response
+ A jobflow Response containing a MrgdvdbTaskDoc with the merged
+ DVDB file information.
+ """
+ # Flatten nested list of previous output directories
+ prev_outputs = list(np.hstack(prev_outputs))
+
+ # Setup job and get general job configuration
+ config = setup_job(
+ structure=None,
+ prev_outputs=prev_outputs,
+ restart_from=None,
+ history=history,
+ wall_time=None,
+ )
+
+ # Write mrgdv input set
+ write_mrgdv_input_set(
+ input_set_generator=self.input_set_generator,
+ prev_outputs=prev_outputs,
+ directory=config.workdir,
+ )
+
+ # Run mrgdv
+ run_mrgdv(
+ start_time=config.start_time,
+ )
+
+ # Parse MRGDV output
+ task_doc = MrgdvdbTaskDoc.from_directory(Path.cwd())
+ task_doc.task_label = self.name
+
+ return Response(
+ output=task_doc,
+ )
diff --git a/src/atomate2/abinit/jobs/response.py b/src/atomate2/abinit/jobs/response.py
new file mode 100644
index 0000000000..13294cad10
--- /dev/null
+++ b/src/atomate2/abinit/jobs/response.py
@@ -0,0 +1,561 @@
+"""Jobs for running ABINIT response to perturbations."""
+
+from __future__ import annotations
+
+import itertools
+import logging
+from dataclasses import dataclass, field
+from pathlib import Path
+from typing import TYPE_CHECKING, ClassVar
+
+import numpy as np
+from abipy.flowtk.events import (
+ AbinitCriticalWarning,
+ NscfConvergenceWarning,
+ ScfConvergenceWarning,
+)
+from jobflow import Flow, Job, Response, job
+from jobflow.core.reference import OutputReference
+
+from atomate2.abinit.jobs.base import BaseAbinitMaker, abinit_job
+from atomate2.abinit.powerups import update_user_abinit_settings
+from atomate2.abinit.sets.base import get_ksampling
+from atomate2.abinit.sets.response import (
+ DdeSetGenerator,
+ DdkSetGenerator,
+ DteSetGenerator,
+ PhononSetGenerator,
+)
+
+if TYPE_CHECKING:
+ from collections.abc import Sequence
+
+ from abipy.abio.inputs import AbinitInput
+ from pymatgen.core.structure import Structure
+ from pymatgen.io.abinit.abiobjects import KSampling
+
+ from atomate2.abinit.jobs.core import NonSCFMaker
+ from atomate2.abinit.sets.base import AbinitInputGenerator
+ from atomate2.abinit.utils.history import JobHistory
+
+logger = logging.getLogger(__name__)
+
+__all__ = [
+ "DdeMaker",
+ "DdkMaker",
+ "DteMaker",
+ "PhononResponseMaker",
+ "ResponseMaker",
+ "generate_perts",
+ "get_jobs",
+]
+
+
+@dataclass
+class ResponseMaker(BaseAbinitMaker):
+ """
+ Base maker for DFPT response function calculations.
+
+ This is the base class for all DFPT response function makers including
+ DDK, DDE, DTE, and phonon perturbations. It handles setting up the
+ perturbation direction for the calculation.
+
+ Parameters
+ ----------
+ calc_type : str
+ The type of response function calculation. Default is "RF".
+ name : str
+ The job name. Default is "RF calculation".
+ task_document_kwargs : dict
+ Additional keyword arguments passed to TaskDoc.from_directory().
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Must be provided by subclasses.
+ stop_jobflow_on_failure : bool
+ If True, stop the entire jobflow when this job fails. Default is True.
+ """
+
+ calc_type: str = "RF"
+ name: str = "RF calculation"
+ task_document_kwargs: dict = field(default_factory=dict)
+ input_set_generator: AbinitInputGenerator
+ stop_jobflow_on_failure: bool = True
+
+ CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
+ ScfConvergenceWarning,
+ )
+
+ @abinit_job
+ def make(
+ self,
+ structure: Structure | None = None,
+ prev_outputs: str | list[str] | None = None,
+ restart_from: str | list[str] | None = None,
+ history: JobHistory | None = None,
+ perturbation: dict | None = None,
+ ) -> Job:
+ """
+ Create a response function ABINIT job.
+
+ The type of response function is determined by self.calc_type (DDK,
+ DDE, DTE, or Phonon).
+
+ Parameters
+ ----------
+ structure : Structure or None
+ A pymatgen Structure object. At least one of structure,
+ prev_outputs, or restart_from must be provided.
+ prev_outputs : str or list[str] or None
+ Path(s) to previous calculation directories to use as inputs.
+ restart_from : str or list[str] or None
+ Path(s) to previous calculation directories to restart from.
+ history : JobHistory or None
+ Job history tracking previous runs and restarts.
+ perturbation : dict or None
+ Direction of the perturbation for the response function
+ calculation, in AbiPy format (e.g., {"idir": 1}).
+
+ Returns
+ -------
+ Job
+ A jobflow Job for the response function calculation.
+ """
+ if perturbation:
+ self.input_set_generator.factory_kwargs.update(
+ {f"{self.calc_type.lower()}_pert": perturbation}
+ )
+
+ return super().make.original(
+ self,
+ structure=structure,
+ prev_outputs=prev_outputs,
+ restart_from=restart_from,
+ history=history,
+ )
+
+
+@dataclass
+class DdkMaker(ResponseMaker):
+ """
+ Maker for DDK (derivative of wavefunctions with respect to k) calculations.
+
+ DDK calculations compute the derivative of wavefunctions with respect to
+ the k-point, which is required for electric field perturbations (DDE).
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "DDK".
+ name : str
+ The job name. Default is "DDK calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to DdkSetGenerator.
+ """
+
+ calc_type: str = "DDK"
+ name: str = "DDK calculation"
+ input_set_generator: AbinitInputGenerator = field(default_factory=DdkSetGenerator)
+
+ CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
+ NscfConvergenceWarning,
+ ScfConvergenceWarning,
+ )
+
+
+@dataclass
+class DdeMaker(ResponseMaker):
+ """
+ Maker for DDE (derivative with respect to electric field) calculations.
+
+ DDE calculations compute the response to an electric field perturbation,
+ yielding Born effective charges and the electronic dielectric tensor.
+ Requires DDK calculations as input.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "DDE".
+ name : str
+ The job name. Default is "DDE calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to DdeSetGenerator.
+ """
+
+ calc_type: str = "DDE"
+ name: str = "DDE calculation"
+ input_set_generator: AbinitInputGenerator = field(default_factory=DdeSetGenerator)
+
+ CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
+ ScfConvergenceWarning,
+ )
+
+
+@dataclass
+class DteMaker(ResponseMaker):
+ """
+ Maker for DTE (mixed derivative) calculations.
+
+ DTE calculations compute the response to combined perturbations, yielding properties
+ like static SHG and elastic tensors.
+ Requires both DDE and phonon calculations as input.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "DTE".
+ name : str
+ The job name. Default is "DTE calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to DteSetGenerator.
+ """
+
+ calc_type: str = "DTE"
+ name: str = "DTE calculation"
+ input_set_generator: AbinitInputGenerator = field(default_factory=DteSetGenerator)
+
+ CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
+ ScfConvergenceWarning,
+ )
+
+
+@dataclass
+class PhononResponseMaker(ResponseMaker):
+ """
+ Maker for phonon response calculations.
+
+ Phonon calculations compute the response to atomic displacement
+ perturbations at specific q-points, yielding the dynamical matrix
+ and phonon frequencies.
+
+ Parameters
+ ----------
+ calc_type : str
+ The calculation type identifier. Default is "Phonon".
+ name : str
+ The job name. Default is "Phonon calculation".
+ input_set_generator : AbinitInputGenerator
+ Generator for ABINIT input files. Defaults to PhononSetGenerator.
+ """
+
+ calc_type: str = "Phonon"
+ name: str = "Phonon calculation"
+ input_set_generator: AbinitInputGenerator = field(
+ default_factory=PhononSetGenerator
+ )
+
+ CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = (
+ ScfConvergenceWarning,
+ )
+
+
+@job
+def generate_perts(
+ gsinput: AbinitInput,
+ scf_output: str | list[str],
+ ddk_output: str | list[str] | None = None,
+ skip_dte_permutations: bool | None = False,
+ use_dde_symmetries: bool | None = False,
+ ngqpt: list | tuple | None = None,
+ qptopt: int | None = 1,
+ qpt_list: list[list] | None = None,
+ user_qpoints_settings: dict | KSampling | None = None,
+ dde_maker: ResponseMaker | None = None,
+ wfq_maker: NonSCFMaker | None = None,
+ phonon_maker: ResponseMaker | None = None,
+ dte_maker: ResponseMaker | None = None,
+) -> Flow:
+ """
+ Generate DFPT perturbation calculations for response properties.
+
+ This function creates a flow of DFPT calculations including DDE (electric
+ field), phonon (atomic displacement), and DTE (mixed) perturbations. It
+ automatically determines which perturbations are needed, handles symmetries,
+ and creates WFQ calculations when q-points are incommensurate with the
+ k-point grid.
+
+ Parameters
+ ----------
+ gsinput : AbinitInput
+ An AbinitInput object representing the ground state calculation,
+ typically the SCF calculation used to generate the WFK file.
+ scf_output : str or list[str]
+ Path(s) to the output directory of the SCF calculation.
+ ddk_output : str or list[str] or None
+ Path(s) to the output directory of the DDK calculation. Required
+ if dde_maker is provided.
+ skip_dte_permutations : bool or None
+ If True, skip creation of redundant DTE inputs. Since ABINIT always
+ computes all permutations of perturbations even when only one is
+ requested, this avoids duplicated outputs. Default is False.
+ use_dde_symmetries : bool or None
+ If True, use symmetries to reduce DDE perturbations to only
+ irreducible ones. Default is False.
+ ngqpt : list or tuple or None
+ Monkhorst-Pack divisions for the phonon q-point mesh (e.g., [4, 4, 4]).
+ If None, uses the same grid as the ground state k-points.
+ qptopt : int or None
+ Option for q-point generation. Default is 1 (same as kptopt in ground state).
+ qpt_list : list[list] or None
+ Explicit list of q-points for phonon calculations. Cannot be used
+ with ngqpt or user_qpoints_settings.
+ user_qpoints_settings : dict or KSampling or None
+ Custom q-point settings (e.g., {"reciprocal_density": 1000}) or a
+ KSampling object. Cannot be used with ngqpt or qpt_list.
+ dde_maker : ResponseMaker or None
+ Maker for DDE (electric field) calculations. If None, DDE
+ calculations are skipped.
+ wfq_maker : NonSCFMaker or None
+ Maker for WFQ calculations. Required if the q-point mesh is not
+ commensurate with the k-point mesh.
+ phonon_maker : ResponseMaker or None
+ Maker for phonon (atomic displacement) calculations. If None,
+ phonon calculations are skipped.
+ dte_maker : ResponseMaker or None
+ Maker for DTE (mixed derivative) calculations. If None, DTE
+ calculations are skipped.
+
+ Returns
+ -------
+ Flow
+ A jobflow Flow containing all perturbation calculations, with outputs
+ organized by perturbation type (dde, phonon, dte, wfq).
+
+ Raises
+ ------
+ ValueError
+ If no response makers are provided, or if DDK output is missing when
+ dde_maker is provided, or if multiple q-point specification methods
+ are used simultaneously.
+ RuntimeError
+ If q-mesh is not commensurate with k-mesh and no wfq_maker is provided.
+ """
+ if all(not m for m in [dde_maker, phonon_maker, dte_maker]):
+ raise ValueError("At least one of the response makers should be defined")
+
+ cwd = Path.cwd()
+ outputs: dict = {"perts": {}, "dirs": {}}
+
+ dde_jobs: list = []
+ wfq_jobs: list = []
+ ph_jobs: list = []
+ dte_jobs: list = []
+
+ if not isinstance(scf_output, list | tuple):
+ scf_output = [scf_output]
+ if not isinstance(ddk_output, list | tuple):
+ ddk_output = [ddk_output]
+
+ gsinput = gsinput.deepcopy()
+ gsinput.pop_vars(["autoparal"])
+ gsinput.pop_par_vars(all=True)
+
+ # DDE
+ if dde_maker:
+ if not ddk_output:
+ raise ValueError("DDK output is required to run DDE")
+ if use_dde_symmetries:
+ gsinput = gsinput.deepcopy()
+ gsinput.pop_vars(["autoparal"])
+ gsinput.pop_par_vars(all=True)
+ dde_perts = gsinput.abiget_irred_ddeperts(workdir=cwd / "dde")
+ else:
+ dde_perts = [{"idir": 1}, {"idir": 2}, {"idir": 3}]
+
+ dde_prev = scf_output + ddk_output
+ dde_jobs = get_jobs(dde_perts, rf_maker=dde_maker, prev_outputs=dde_prev)
+
+ outputs["perts"]["dde"] = [j.output for j in dde_jobs]
+ outputs["dirs"]["dde"] = [j.output.dir_name for j in dde_jobs]
+
+ # Phonons
+ if phonon_maker:
+ if (
+ np.sum([x is not None for x in [ngqpt, qpt_list, user_qpoints_settings]])
+ > 1
+ ):
+ raise ValueError(
+ "qpt_list, ngqpt and user_qpoints_settings can't be used together"
+ )
+
+ if qpt_list is None:
+ if ngqpt is not None:
+ ngqpt = np.array(ngqpt)
+ elif user_qpoints_settings is not None:
+ ksampling = get_ksampling(
+ structure=gsinput.structure,
+ user_kpoints_settings=user_qpoints_settings,
+ force_gamma=True,
+ )
+ if "ngkpt" not in ksampling.abivars:
+ raise RuntimeError(
+ f"Could not determine ngqpt from ksampling {ksampling}"
+ )
+ ngqpt = ksampling.abivars["ngkpt"]
+ else:
+ ngqpt = np.array(gsinput["ngkpt"])
+
+ qpt_list = gsinput.abiget_ibz(
+ ngkpt=ngqpt, shiftk=(0, 0, 0), kptopt=qptopt
+ ).points
+
+ # Check if q-mesh is commensurate with k-mesh, create WFQ jobs if needed
+ outputs["dirs"]["wfq"] = [[] for _ in range(len(qpt_list))]
+ if ngqpt is None or any(gsinput["ngkpt"] % ngqpt != 0):
+ # Find incommensurate q-points and create WFQ calculations for them
+ kpts = gsinput.abiget_ibz(shiftk=(0, 0, 0), kptopt=3).points.tolist()
+ nscf_qpt = []
+ wfq_j = 0
+ for qpt_i, q in enumerate(qpt_list):
+ if list(q) not in kpts:
+ if wfq_maker is None:
+ raise RuntimeError(
+ "q-mesh not commensurate with k-mesh!"
+ "Either use commensurate grid or define a WFQ maker. "
+ "If this does not mean much to you, you can remove "
+ "your definition of ngqpt and/or qpt_list and "
+ "you will obtain a bandstructure on a q-mesh that is the "
+ "same as the k-mesh used for your groundstate calculation."
+ )
+ wfq_j += 1
+ nscf_qpt.append(q)
+ wfq_job = wfq_maker.make(
+ prev_outputs=scf_output,
+ qpt=q,
+ )
+ wfq_job.append_name(f" - {wfq_j}", dynamic=False)
+ wfq_jobs.append(wfq_job)
+ outputs["dirs"]["wfq"][qpt_i] = [wfq_job.output.dir_name]
+
+ ph_perts = list()
+ ph_jobs = list()
+ prev_outputs: list[str] = list()
+ for qpt_i, q in enumerate(qpt_list):
+ perts = gsinput.abiget_irred_phperts(qpt=q, workdir=cwd / f"q_{qpt_i}")
+ ph_perts.extend(perts)
+ prev_outputs.extend(
+ scf_output + outputs["dirs"]["wfq"][qpt_i] for _ in range(len(perts))
+ )
+
+ ph_jobs = get_jobs(
+ ph_perts,
+ rf_maker=phonon_maker,
+ prev_outputs=prev_outputs,
+ )
+
+ outputs["perts"]["phonon"] = [j.output for j in ph_jobs]
+ outputs["dirs"]["phonon"] = [j.output.dir_name for j in ph_jobs]
+
+ # DTE
+ if dte_maker:
+ dte_perts = gsinput.abiget_irred_dteperts(
+ phonon_pert=phonon_maker is not None, workdir=cwd / "dte"
+ )
+
+ if skip_dte_permutations:
+ perts_to_skip: list = []
+ reduced_perts = []
+ for pert in dte_perts:
+ p = (
+ (pert.i1pert, pert.i1dir),
+ (pert.i2pert, pert.i2dir),
+ (pert.i3pert, pert.i3dir),
+ )
+ if p not in perts_to_skip:
+ reduced_perts.append(pert)
+ perts_to_skip.extend(itertools.permutations(p))
+
+ dte_perts = reduced_perts
+
+ dde_jobs = [
+ update_user_abinit_settings(ddej, {"prtwf": 1}) for ddej in dde_jobs
+ ]
+ ph_jobs = [update_user_abinit_settings(pj, {"prtwf": 1}) for pj in ph_jobs]
+
+ dte_prev = (
+ scf_output
+ + [j.output.dir_name for j in dde_jobs]
+ + [j.output.dir_name for j in ph_jobs]
+ )
+ dte_jobs = get_jobs(dte_perts, rf_maker=dte_maker, prev_outputs=dte_prev)
+ outputs["perts"]["dte"] = [j.output for j in dte_jobs]
+ outputs["dirs"]["dte"] = [j.output.dir_name for j in dte_jobs]
+
+ jobs = dde_jobs + wfq_jobs + ph_jobs + dte_jobs
+
+ rf_flow = Flow(jobs, outputs)
+ return Response(replace=rf_flow, output={"dir_name": cwd})
+
+
+def get_jobs(
+ perturbations: list[dict],
+ rf_maker: ResponseMaker,
+ prev_outputs: str | OutputReference | list[str] | list[list[str]] | None = None,
+) -> list[Job]:
+ """
+ Create response function jobs for multiple perturbations.
+
+ This function creates a list of jobs for response function calculations,
+ one for each perturbation direction. It handles different formats of
+ prev_outputs (single path, list of paths, or list of lists).
+
+ Parameters
+ ----------
+ perturbations : list[dict]
+ List of perturbation dictionaries in AbiPy format. Each dict
+ specifies the direction and type of perturbation (e.g., {"idir": 1}).
+ rf_maker : ResponseMaker
+ Maker to create response function ABINIT jobs. Can be any subclass
+ of ResponseMaker (DdkMaker, DdeMaker, PhononResponseMaker, etc.).
+ prev_outputs : str or OutputReference or list[str] or list[list[str]] or None
+ Previous output directories to use as inputs. Can be:
+ - A single path (str or OutputReference): used for all perturbations
+ - A list of paths: used for all perturbations
+ - A list of lists: each inner list used for the corresponding perturbation
+ (must have same length as perturbations)
+
+ Returns
+ -------
+ list[Job]
+ List of response function jobs, one per perturbation, with names
+ appended to indicate progress (e.g., " - 1/3", " - 2/3").
+
+ Raises
+ ------
+ ValueError
+ If prev_outputs is a list of lists but its length doesn't match the
+ number of perturbations, or if prev_outputs format is invalid.
+ """
+ rf_jobs = []
+
+ if isinstance(prev_outputs, str | OutputReference):
+ prev_outputs = [[prev_outputs] for _ in range(len(perturbations))]
+ elif isinstance(prev_outputs, list) and all(
+ isinstance(i, str | OutputReference) for i in prev_outputs
+ ):
+ prev_outputs = [prev_outputs for _ in range(len(perturbations))]
+ elif isinstance(prev_outputs, list) and all(
+ isinstance(i, list) and all(isinstance(j, str | OutputReference) for j in i)
+ for i in prev_outputs
+ ):
+ if len(prev_outputs) != len(perturbations):
+ raise ValueError(
+ "If a list of lists is passed as prev_outputs "
+ "its length must match the number of perturbations"
+ )
+ else:
+ raise ValueError(
+ "Please provide the prev_outputs as str or list[str] or list[list[str]]"
+ )
+
+ for ipert, (pert, prev_output) in enumerate(
+ zip(perturbations, prev_outputs, strict=False)
+ ):
+ rf_job = rf_maker.make(
+ perturbation=pert,
+ prev_outputs=prev_output,
+ )
+
+ rf_job.append_name(f" - {ipert + 1}/{len(perturbations)}", dynamic=False)
+
+ rf_jobs.append(rf_job)
+
+ return rf_jobs
diff --git a/src/atomate2/abinit/powerups.py b/src/atomate2/abinit/powerups.py
index 42df5f7ce8..cefb5af9a1 100644
--- a/src/atomate2/abinit/powerups.py
+++ b/src/atomate2/abinit/powerups.py
@@ -1,15 +1,34 @@
-"""Powerups for performing common modifications on ABINIT jobs and flows."""
+"""Powerups for performing common modifications on ABINIT jobs and flows.
+
+Powerups are utility functions that modify Job, Flow, or Maker objects to
+update their configuration, such as ABINIT settings, k-points, or factory
+parameters. All powerup functions return modified copies without altering
+the original objects.
+"""
from __future__ import annotations
from copy import deepcopy
-from typing import Any
+from typing import TYPE_CHECKING, Any
from jobflow import Flow, Job, Maker
from pymatgen.io.abinit.abiobjects import KSampling
+from atomate2.abinit.files import del_gzip_files
from atomate2.abinit.jobs.base import BaseAbinitMaker
+if TYPE_CHECKING:
+ from pathlib import Path
+
+__all__ = [
+ "append_clean_flow",
+ "update_factory_kwargs",
+ "update_generator_attributes",
+ "update_taskdoc_kwargs",
+ "update_user_abinit_settings",
+ "update_user_kpoints_settings",
+]
+
def update_maker_kwargs(
class_filter: Maker | None,
@@ -18,27 +37,28 @@ def update_maker_kwargs(
name_filter: str | None,
) -> Job | Flow | Maker:
"""
- Update an object inside a Job, a Flow or a Maker.
+ Update an object inside a Job, Flow, or Maker.
- A generic method to be shared for more specific updates that will
- build the dict_mod_updates.
+ A generic method to be shared for more specific update functions that
+ will build the dict_mod_updates. Returns a copy of the original
+ Job/Flow/Maker without modifying the input in place.
Parameters
----------
- flow : .Job or .Flow or .Maker
- A job, flow or Maker.
+ class_filter : Maker or None
+ A filter for the class used to generate the flows. The class filter
+ will match any subclasses. Default is None.
dict_mod_updates : dict
The updates to apply.
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
name_filter : str or None
- A filter for the name of the jobs.
- class_filter : Maker or None
- A filter for the class used to generate the flows. Note the class
- filter will match any subclasses.
+ A filter for the name of the jobs. Default is None.
Returns
-------
Job or Flow or Maker
- A copy of the input modified flow/job/maker.
+ A copy of the input flow/job/maker with the applied updates.
"""
updated_flow = deepcopy(flow)
if isinstance(updated_flow, Maker):
@@ -67,29 +87,28 @@ def update_user_abinit_settings(
"""
Update the user_abinit_settings of any AbinitInputGenerator in the flow.
- Alternatively, if a Maker is supplied, the user_abinit_settings of the maker will
- be updated.
-
- Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not
- happen in place.
+ Alternatively, if a Maker is supplied, the user_abinit_settings of the maker
+ will be updated. Returns a copy of the original Job/Flow/Maker without
+ modifying the input in place.
Parameters
----------
- flow : .Job or .Flow or .Maker
- A job, flow or Maker.
- abinit_updates : dict
- The updates to apply. Existing keys in user_abinit_settings will not be modified
- unless explicitly specified in ``abinit_updates``.
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
+ abinit_updates : dict[str, Any]
+ The updates to apply. Existing keys in user_abinit_settings will not
+ be modified unless explicitly specified in ``abinit_updates``.
name_filter : str or None
- A filter for the name of the jobs.
- class_filter : Maker or None
- A filter for the BaseAbinitMaker class used to generate the flows. Note the
- class filter will match any subclasses.
+ A filter for the name of the jobs. Default is None.
+ class_filter : type[Maker] or None
+ A filter for the BaseAbinitMaker class used to generate the flows.
+ The class filter will match any subclasses. Default is BaseAbinitMaker.
Returns
-------
Job or Flow or Maker
- A copy of the input flow/job/maker modified to use the updated abinit settings.
+ A copy of the input flow/job/maker modified to use the updated
+ ABINIT settings.
"""
dict_mod_updates = {
f"input_set_generator->user_abinit_settings->{k}": v
@@ -108,29 +127,28 @@ def update_factory_kwargs(
"""
Update the factory_kwargs of any AbinitInputGenerator in the flow.
- Alternatively, if a Maker is supplied, the factory_kwargs of the maker will
- be updated.
-
- Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not
- happen in place.
+ Alternatively, if a Maker is supplied, the factory_kwargs of the maker
+ will be updated. Returns a copy of the original Job/Flow/Maker without
+ modifying the input in place.
Parameters
----------
- flow : .Job or .Flow or .Maker
- A job, flow or Maker.
- factory_updates : dict
- The updates to apply. Existing keys in factory_kwargs will not be modified
- unless explicitly specified in ``factory_updates``.
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
+ factory_updates : dict[str, Any]
+ The updates to apply. Existing keys in factory_kwargs will not be
+ modified unless explicitly specified in ``factory_updates``.
name_filter : str or None
- A filter for the name of the jobs.
- class_filter : Maker or None
- A filter for the BaseAbinitMaker class used to generate the flows. Note the
- class filter will match any subclasses.
+ A filter for the name of the jobs. Default is None.
+ class_filter : type[Maker] or None
+ A filter for the BaseAbinitMaker class used to generate the flows.
+ The class filter will match any subclasses. Default is BaseAbinitMaker.
Returns
-------
Job or Flow or Maker
- A copy of the input flow/job/maker modified to use the updated factory settings.
+ A copy of the input flow/job/maker modified to use the updated
+ factory settings.
"""
dict_mod_updates = {
f"input_set_generator->factory_kwargs->{k}": v
@@ -149,30 +167,30 @@ def update_user_kpoints_settings(
"""
Update the user_kpoints_settings of any AbinitInputGenerator in the flow.
- Alternatively, if a Maker is supplied, the user_kpoints_settings of the maker will
- be updated.
-
- Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not
- happen in place.
+ Alternatively, if a Maker is supplied, the user_kpoints_settings of the maker
+ will be updated. Returns a copy of the original Job/Flow/Maker without
+ modifying the input in place.
Parameters
----------
- flow : .Job or .Flow or .Maker
- A job, flow or Maker.
- kpoints_updates : dict
- The updates to apply. Can be specified as a dictionary or as a KSampling object.
- If a dictionary is supplied, existing keys in user_kpoints_settings will not be
- modified unless explicitly specified in ``kpoints_updates``.
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
+ kpoints_updates : dict[str, Any] or KSampling
+ The updates to apply. Can be specified as a dictionary or as a
+ KSampling object. If a dictionary is supplied, existing keys in
+ user_kpoints_settings will not be modified unless explicitly
+ specified in ``kpoints_updates``.
name_filter : str or None
- A filter for the name of the jobs.
- class_filter : Maker or None
- A filter for the BaseAbinitMaker class used to generate the flows. Note the
- class filter will match any subclasses.
+ A filter for the name of the jobs. Default is None.
+ class_filter : type[Maker] or None
+ A filter for the BaseAbinitMaker class used to generate the flows.
+ The class filter will match any subclasses. Default is BaseAbinitMaker.
Returns
-------
Job or Flow or Maker
- A copy of the input flow/job/maker modified to use the updated kpoints settings.
+ A copy of the input flow/job/maker modified to use the updated
+ k-points settings.
"""
if isinstance(kpoints_updates, KSampling):
dict_mod_updates = {
@@ -196,31 +214,133 @@ def update_generator_attributes(
"""
Update any attribute of any AbinitInputGenerator in the flow.
- Alternatively, if a Maker is supplied, the attributes of the maker will
- be updated.
-
- Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not
- happen in place.
+ Alternatively, if a Maker is supplied, the attributes of the maker
+ will be updated. Returns a copy of the original Job/Flow/Maker without
+ modifying the input in place.
Parameters
----------
- flow : .Job or .Flow or .Maker
- A job, flow or Maker.
- generator_updates : dict
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
+ generator_updates : dict[str, Any]
The updates to apply to the input generator.
name_filter : str or None
- A filter for the name of the jobs.
- class_filter : Maker or None
- A filter for the BaseAbinitMaker class used to generate the flows. Note the
- class filter will match any subclasses.
+ A filter for the name of the jobs. Default is None.
+ class_filter : type[Maker] or None
+ A filter for the BaseAbinitMaker class used to generate the flows.
+ The class filter will match any subclasses. Default is BaseAbinitMaker.
Returns
-------
Job or Flow or Maker
- A copy of the input flow/job/maker modified to use the updated factory settings.
+ A copy of the input flow/job/maker modified to use the updated
+ generator attributes.
"""
dict_mod_updates = {
f"input_set_generator->{k}": v for k, v in generator_updates.items()
}
return update_maker_kwargs(class_filter, dict_mod_updates, flow, name_filter)
+
+
+def update_taskdoc_kwargs(
+ flow: Job | Flow | Maker,
+ taskdoc_updates: dict[str, Any],
+ name_filter: str | None = None,
+ class_filter: type[Maker] | None = BaseAbinitMaker,
+) -> Job | Flow | Maker:
+ """
+ Update any attribute of any AbinitTaskDoc in the flow.
+
+ Alternatively, if a Maker is supplied, the attributes of the maker
+ will be updated. Returns a copy of the original Job/Flow/Maker without
+ modifying the input in place.
+
+ Parameters
+ ----------
+ flow : Job or Flow or Maker
+ A job, flow, or Maker to update.
+ taskdoc_updates : dict[str, Any]
+ The updates to apply to the task document kwargs.
+ name_filter : str or None
+ A filter for the name of the jobs. Default is None.
+ class_filter : type[Maker] or None
+ A filter for the BaseAbinitMaker class used to generate the flows.
+ The class filter will match any subclasses. Default is BaseAbinitMaker.
+
+ Returns
+ -------
+ Job or Flow or Maker
+ A copy of the input flow/job/maker modified to use the updated
+ task document kwargs.
+ """
+ dict_mod_updates = {
+ f"task_document_kwargs->{k}": v for k, v in taskdoc_updates.items()
+ }
+
+ return update_maker_kwargs(class_filter, dict_mod_updates, flow, name_filter)
+
+
+def append_clean_flow(
+ flow: Job | Flow,
+ exclude_files_from_zip: list[str | Path] | None = None,
+ delete: bool = True,
+ exclude_files_from_del: list[str | Path] | None = None,
+ include_files_to_del: list[str | Path] | None = None,
+) -> Flow:
+ r"""
+ Append a job to delete and/or compress files of the flow.
+
+ Returns a copy of the original Job/Flow without modifying the input
+ in place.
+
+ Parameters
+ ----------
+ flow : Job or Flow
+ A job or flow to append cleanup to.
+ exclude_files_from_zip : list[str or Path] or None
+ Filenames to exclude from compression. Supports glob file matching,
+ e.g., "\*.dat". Default is None.
+ delete : bool
+ Whether to activate deletion of files. Default is True.
+ exclude_files_from_del : list[str or Path] or None
+ Filenames to exclude from deletion. Supports glob file matching,
+ e.g., "\*.dat". Default is None.
+ include_files_to_del : list[str or Path] or None
+ Filenames to include for deletion as a list of str or Path objects
+ given relative to directory. Glob file paths are supported,
+ e.g., "\*.dat". If None, all files in the directory will be deleted.
+ Default is None.
+
+ Returns
+ -------
+ Flow
+ A copy of the input flow/job modified to delete/compress files
+ once completed.
+ """
+ copied_flow = deepcopy(flow)
+ outputs_to_clean = []
+ if isinstance(copied_flow, Job):
+ outputs_to_clean.append(copied_flow.output)
+ elif isinstance(copied_flow, Flow):
+ for job, _ in copied_flow.iterflow():
+ outputs_to_clean.append(job.output)
+ else:
+ raise TypeError(
+ f"The function 'del_gzip_files' accepts Job or Flow as input, "
+ f"but {type(copied_flow)} was passed."
+ )
+
+ return Flow(
+ [
+ copied_flow,
+ del_gzip_files(
+ outputs=outputs_to_clean,
+ exclude_files_from_zip=exclude_files_from_zip,
+ delete=delete,
+ exclude_files_from_del=exclude_files_from_del,
+ include_files_to_del=include_files_to_del,
+ ),
+ ],
+ output=copied_flow.output,
+ )
diff --git a/src/atomate2/abinit/run.py b/src/atomate2/abinit/run.py
index 45874b1aa5..123b7a20ac 100644
--- a/src/atomate2/abinit/run.py
+++ b/src/atomate2/abinit/run.py
@@ -12,10 +12,12 @@
from atomate2.abinit.utils.common import (
INPUT_FILE_NAME,
LOG_FILE_NAME,
+ MRGDDB_INPUT_FILE_NAME,
+ MRGDV_INPUT_FILE_NAME,
STDERR_FILE_NAME,
)
-__all__ = ["run_abinit"]
+__all__ = ["run_abinit", "run_anaddb", "run_mrgddb", "run_mrgdv"]
SLEEP_TIME_STEP = 30
@@ -25,26 +27,55 @@
def run_abinit(
- abinit_cmd: str = None,
- mpirun_cmd: str = None,
- wall_time: int = None,
- start_time: float = None,
+ abinit_cmd: str | None = None,
+ mpirun_cmd: str | None = None,
+ wall_time: int | None = None,
+ start_time: float | None = None,
) -> None:
- """Run ABINIT."""
+ """
+ Run ABINIT calculation.
+
+ Executes ABINIT with optional MPI support and wall time management.
+ If a wall time is specified, the process will be monitored and
+ terminated before exceeding the limit.
+
+ Parameters
+ ----------
+ abinit_cmd : str or None
+ ABINIT executable command. If None, uses SETTINGS.ABINIT_CMD.
+ Default is None.
+ mpirun_cmd : str or None
+ MPI run command. If None, uses SETTINGS.ABINIT_MPIRUN_CMD.
+ Default is None.
+ wall_time : int or None
+ Wall time limit in seconds. If provided, ABINIT will be given a
+ timelimit and the process will be monitored. Default is None.
+ start_time : float or None
+ Start time timestamp. If None, uses current time. Default is None.
+
+ Notes
+ -----
+ When wall_time is specified and exceeds 480 seconds, a 240-second buffer
+ is subtracted to allow ABINIT to cleanly finish before the hard limit.
+ This buffer time is currently hardcoded, but a future implementation could
+ make it customizable through configuration variables or per-job settings.
+ """
abinit_cmd = abinit_cmd or SETTINGS.ABINIT_CMD
mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD
+ command = []
+ if mpirun_cmd:
+ command.extend(mpirun_cmd.split())
+ command.append(abinit_cmd)
start_time = start_time or time.time()
- command = [mpirun_cmd, abinit_cmd] if mpirun_cmd is not None else [abinit_cmd]
- max_end_time = 0.0
if wall_time is not None:
abinit_timelimit = wall_time
if abinit_timelimit > 480:
- # TODO: allow tuning this timelimit buffer for abinit,
- # e.g. using a config variable or possibly per job
abinit_timelimit -= 240
command.extend(["--timelimit", time2slurm(abinit_timelimit)])
max_end_time = start_time + wall_time
+ else:
+ max_end_time = 0.0
command.append(INPUT_FILE_NAME)
@@ -62,3 +93,126 @@ def run_abinit(
process.terminate()
process.wait()
+
+
+def run_mrgddb(
+ mrgddb_cmd: str | None = None,
+ mpirun_cmd: str | None = None,
+ start_time: float | None = None,
+) -> None:
+ """
+ Run MRGDDB utility to merge DDB files.
+
+ Executes the MRGDDB utility with optional MPI support. If MPI is used
+ without explicit process count specification, defaults to single process.
+
+ Parameters
+ ----------
+ mrgddb_cmd : str or None
+ MRGDDB executable command. If None, uses SETTINGS.ABINIT_MRGDDB_CMD.
+ Default is None.
+ mpirun_cmd : str or None
+ MPI run command. If None, uses SETTINGS.ABINIT_MPIRUN_CMD.
+ Default is None.
+ start_time : float or None
+ Start time timestamp. If None, uses current time. Default is None.
+ """
+ mrgddb_cmd = mrgddb_cmd or SETTINGS.ABINIT_MRGDDB_CMD
+ mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD
+ command = []
+ if mpirun_cmd:
+ if not any(opt in mpirun_cmd.split() for opt in ("-c", "-n", "--n", "-np")):
+ mpirun_cmd += " -n 1"
+ command.extend(mpirun_cmd.split())
+ command.extend([mrgddb_cmd, "--nostrict"])
+ _start_time = start_time or time.time()
+
+ with (
+ open(MRGDDB_INPUT_FILE_NAME) as stdin,
+ open(LOG_FILE_NAME, "w") as stdout,
+ open(STDERR_FILE_NAME, "w") as stderr,
+ ):
+ process = subprocess.Popen(command, stdin=stdin, stdout=stdout, stderr=stderr)
+
+ process.wait()
+
+
+def run_mrgdv(
+ mrgdv_cmd: str | None = None,
+ mpirun_cmd: str | None = None,
+ start_time: float | None = None,
+) -> None:
+ """
+ Run MRGDV utility to merge potential derivative files.
+
+ Executes the MRGDV utility with optional MPI support. If MPI is used
+ without explicit process count specification, defaults to single process.
+
+ Parameters
+ ----------
+ mrgdv_cmd : str or None
+ MRGDV executable command. If None, uses SETTINGS.ABINIT_MRGDV_CMD.
+ Default is None.
+ mpirun_cmd : str or None
+ MPI run command. If None, uses SETTINGS.ABINIT_MPIRUN_CMD.
+ Default is None.
+ start_time : float or None
+ Start time timestamp. If None, uses current time. Default is None.
+ """
+ mrgdv_cmd = mrgdv_cmd or SETTINGS.ABINIT_MRGDV_CMD
+ mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD
+ command = []
+ if mpirun_cmd:
+ if not any(opt in mpirun_cmd.split() for opt in ("-c", "-n", "--n", "-np")):
+ mpirun_cmd += " -n 1"
+ command.extend(mpirun_cmd.split())
+ command.append(mrgdv_cmd)
+ _start_time = start_time or time.time()
+
+ with (
+ open(MRGDV_INPUT_FILE_NAME) as stdin,
+ open(LOG_FILE_NAME, "w") as stdout,
+ open(STDERR_FILE_NAME, "w") as stderr,
+ ):
+ process = subprocess.Popen(command, stdin=stdin, stdout=stdout, stderr=stderr)
+
+ process.wait()
+
+
+def run_anaddb(
+ anaddb_cmd: str | None = None,
+ mpirun_cmd: str | None = None,
+ start_time: float | None = None,
+) -> None:
+ """
+ Run ANADDB utility for post-processing derivative databases.
+
+ Executes the ANADDB utility with optional MPI support to analyze
+ derivative databases (DDB files) and compute various physical properties.
+
+ Parameters
+ ----------
+ anaddb_cmd : str or None
+ ANADDB executable command. If None, uses SETTINGS.ABINIT_ANADDB_CMD.
+ Default is None.
+ mpirun_cmd : str or None
+ MPI run command. If None, uses SETTINGS.ABINIT_MPIRUN_CMD.
+ Default is None.
+ start_time : float or None
+ Start time timestamp. If None, uses current time. Default is None.
+ """
+ anaddb_cmd = anaddb_cmd or SETTINGS.ABINIT_ANADDB_CMD
+ mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD
+ command = []
+ if mpirun_cmd:
+ command.extend(mpirun_cmd.split())
+ command.extend([anaddb_cmd, "anaddb.in"])
+ _start_time = start_time or time.time()
+
+ with (
+ open(LOG_FILE_NAME, "w") as stdout,
+ open(STDERR_FILE_NAME, "w") as stderr,
+ ):
+ process = subprocess.Popen(command, stdout=stdout, stderr=stderr)
+
+ process.wait()
diff --git a/src/atomate2/abinit/schemas/anaddb.py b/src/atomate2/abinit/schemas/anaddb.py
new file mode 100644
index 0000000000..aa5b117bce
--- /dev/null
+++ b/src/atomate2/abinit/schemas/anaddb.py
@@ -0,0 +1,474 @@
+"""Schema definitions for ANADDB output documents."""
+
+from __future__ import annotations
+
+import logging
+import os
+from datetime import datetime, timezone
+from pathlib import Path
+from typing import Any
+
+import abipy.core.abinit_units as abu
+import numpy as np
+from abipy.dfpt.anaddbnc import AnaddbNcFile
+from abipy.dfpt.phonons import PhononBands, PhononDos
+from abipy.flowtk import events
+from abipy.flowtk.utils import File
+from emmet.core.math import Matrix3D
+from emmet.core.structure import StructureMetadata
+from emmet.core.utils import get_num_formula_units
+from pydantic import BaseModel, Field
+from pymatgen.core.structure import Structure
+from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
+from pymatgen.phonon.dos import PhononDos as pmgPhononDos
+
+from atomate2.abinit.schemas.calculation import AbinitObject
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.utils.common import get_event_report
+from atomate2.utils.path import get_uri
+
+logger = logging.getLogger(__name__)
+
+__all__ = ["AnaddbTaskDoc", "OutputDoc"]
+
+
+class OutputDoc(BaseModel):
+ """Summary of the outputs for an ANADDB calculation.
+
+ Attributes
+ ----------
+ structure : Structure or None
+ The final pymatgen Structure of the system.
+ dijk : list or None
+ The conventional static SHG tensor in pm/V (Chi^(2)/2), shape (3, 3, 3).
+ e_electronic : list or None
+ The electronic contribution to the dielectric tensor, shape (3, 3).
+ phonon_bandstructure : PhononBandStructureSymmLine or None
+ The phonon band structure object.
+ phonon_dos : PhononDos or None
+ The phonon density of states object.
+ free_energies : list[float] or None
+ The vibrational part of the free energies in J/mol per formula unit
+ for temperatures in temperature_list.
+ heat_capacities : list[float] or None
+ The heat capacities in J/K/mol per formula unit for temperatures
+ in temperature_list.
+ internal_energies : list[float] or None
+ The internal energies in J/mol per formula unit for temperatures
+ in temperature_list.
+ entropies : list[float] or None
+ The entropies in J/(K*mol) per formula unit for temperatures
+ in temperature_list.
+ temperatures : list[int] or None
+ The temperatures at which the vibrational part of the free energies
+ and other properties have been computed.
+ volume_per_formula_unit : float or None
+ The volume per formula unit in Angstrom**3.
+ formula_units : int or None
+ The number of formula units per cell.
+ has_imaginary_modes : bool or None
+ Whether the structure has imaginary phonon modes.
+ born : list[Matrix3D] or None
+ The Born effective charges. Only for symmetrically distinct atoms.
+ """
+
+ structure: Structure | None = Field(
+ None, description="The final structure from the calculation"
+ )
+ dijk: list | None = Field(
+ None, description="Conventional SHG tensor in pm/V (Chi^(2)/2)"
+ )
+ e_electronic: list | None = Field(
+ None, description="Electronic contribution to the dielectric tensor"
+ )
+ phonon_bandstructure: PhononBandStructureSymmLine | None = Field(
+ None,
+ description="Phonon band structure object.",
+ )
+ phonon_dos: pmgPhononDos | None = Field(
+ None,
+ description="Phonon density of states object.",
+ )
+ free_energies: list[float] | None = Field(
+ None,
+ description="vibrational part of the free energies in J/mol per "
+ "formula unit for temperatures in temperature_list",
+ )
+ heat_capacities: list[float] | None = Field(
+ None,
+ description="heat capacities in J/K/mol per "
+ "formula unit for temperatures in temperature_list",
+ )
+ internal_energies: list[float] | None = Field(
+ None,
+ description="internal energies in J/mol per "
+ "formula unit for temperatures in temperature_list",
+ )
+ entropies: list[float] | None = Field(
+ None,
+ description="entropies in J/(K*mol) per formula unit"
+ "for temperatures in temperature_list ",
+ )
+ temperatures: list[int] | None = Field(
+ None,
+ description="temperatures at which the vibrational"
+ " part of the free energies"
+ " and other properties have been computed",
+ )
+ volume_per_formula_unit: float | None = Field(
+ None, description="volume per formula unit in Angstrom**3"
+ )
+
+ formula_units: int | None = Field(None, description="Formula units per cell")
+
+ has_imaginary_modes: bool | None = Field(
+ None, description="if true, structure has imaginary modes"
+ )
+
+ born: list[Matrix3D] | None = Field(
+ None,
+ description="Born charges as computed from phonopy. Only for symmetrically "
+ "different atoms",
+ )
+
+ @classmethod
+ def from_abinit_files(
+ cls,
+ dir_name: Path | str,
+ abinit_anaddb_file: Path | str = "out_anaddb.nc",
+ abinit_analog_file: Path | str = "run.log", # noqa: ARG003
+ abinit_phbst_file: Path | str = "out_PHBST.nc",
+ abinit_phdos_file: Path | str = "out_PHDOS.nc",
+ ) -> OutputDoc:
+ """
+ Create an ANADDB calculation document from a directory and file paths.
+
+ Parameters
+ ----------
+ dir_name : Path or str
+ The directory containing the calculation outputs.
+ abinit_anaddb_file : Path or str
+ Path to the ANADDB netCDF output file, relative to dir_name.
+ Default is "out_anaddb.nc".
+ abinit_analog_file : Path or str
+ Path to the main log file of the ANADDB job, relative to dir_name.
+ Default is "run.log".
+ abinit_phbst_file : Path or str
+ Path to the phonon band structure file, relative to dir_name.
+ Default is "out_PHBST.nc".
+ abinit_phdos_file : Path or str
+ Path to the phonon DOS file, relative to dir_name.
+ Default is "out_PHDOS.nc".
+
+ Returns
+ -------
+ OutputDoc
+ An ANADDB output document.
+ """
+ dir_name = Path(dir_name)
+ abinit_anaddb_file = dir_name / abinit_anaddb_file
+ abinit_phbst_file = dir_name / abinit_phbst_file
+ abinit_phdos_file = dir_name / abinit_phdos_file
+
+ if abinit_anaddb_file.exists():
+ abinit_anaddb = AnaddbNcFile.from_file(abinit_anaddb_file)
+ else:
+ raise RuntimeError(
+ f"The file {abinit_anaddb_file} is missing and is required \
+ to generate the output document"
+ )
+ if abinit_phbst_file.exists():
+ abinit_phbst = PhononBands.from_file(abinit_phbst_file)
+ else:
+ abinit_phbst = None
+ if abinit_phdos_file.exists():
+ abinit_phdos = PhononDos.as_phdos(str(abinit_phdos_file))
+ else:
+ abinit_phdos = None
+
+ structure = abinit_anaddb.structure
+
+ if abinit_phbst:
+ phonon_bandstructure = abinit_phbst.to_pymatgen()
+ phonon_bandstructure.labels_dict = {
+ k.strip("$"): v for k, v in phonon_bandstructure.labels_dict.items()
+ }
+ else:
+ phonon_bandstructure = None
+ phonon_dos = abinit_phdos.to_pymatgen() if abinit_phdos else None
+
+ if phonon_dos:
+ temperatures = [int(t) for t in abinit_phdos.get_free_energy().mesh]
+ free_energies = [
+ phonon_dos.helmholtz_free_energy(temp, structure=structure)
+ for temp in temperatures
+ ]
+ heat_capacities = [
+ phonon_dos.cv(temp=temp, structure=structure) for temp in temperatures
+ ]
+ internal_energies = [
+ phonon_dos.internal_energy(temp, structure=structure)
+ for temp in temperatures
+ ]
+ entropies = [
+ phonon_dos.entropy(temp, structure=structure) for temp in temperatures
+ ]
+ else:
+ temperatures = None
+ free_energies = None
+ heat_capacities = None
+ internal_energies = None
+ entropies = None
+ born = getattr(abinit_anaddb, "bec", None)
+ born = born.values if born else None
+
+ formula_units = get_num_formula_units(structure.composition)
+
+ volume_per_formula_unit = structure.volume / formula_units
+
+ has_imaginary_modes = (
+ phonon_bandstructure.has_imaginary_freq() if phonon_bandstructure else None
+ )
+
+ # for pm/V units (SI)
+ dijk = (
+ list(
+ abinit_anaddb.dchide
+ * 16
+ * np.pi**2
+ * abu.Bohr_Ang**2
+ * 1e-8
+ * abu.eps0
+ / abu.e_Cb
+ )
+ if abinit_anaddb.dchide is not None and abinit_anaddb.dchide.any()
+ else None
+ )
+ e_electronic = (
+ list(abinit_anaddb.epsinf)
+ if abinit_anaddb.epsinf is not None and abinit_anaddb.epsinf.any()
+ else None
+ )
+ return cls(
+ structure=structure,
+ phonon_bandstructure=phonon_bandstructure,
+ phonon_dos=phonon_dos,
+ free_energies=free_energies,
+ heat_capacities=heat_capacities,
+ internal_energies=internal_energies,
+ entropies=entropies,
+ temperatures=temperatures,
+ volume_per_formula_unit=volume_per_formula_unit,
+ formula_units=formula_units,
+ has_imaginary_modes=has_imaginary_modes,
+ born=born,
+ dijk=dijk,
+ e_electronic=e_electronic,
+ )
+
+
+class AnaddbTaskDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg]
+ """Task document for an ANADDB job.
+
+ Attributes
+ ----------
+ dir_name : str or None
+ The directory for this ANADDB task.
+ completed_at : str or None
+ Timestamp for when this task was completed.
+ output : OutputDoc or None
+ The output document of the ANADDB calculation.
+ structure : Structure or None
+ Final output structure from the task.
+ event_report : EventReport or None
+ Event report from the ANADDB job.
+ included_objects : list[AbinitObject] or None
+ List of ABINIT objects included with this task document.
+ abinit_objects : dict[AbinitObject, Any] or None
+ ABINIT objects associated with this task.
+ task_label : str or None
+ A description of the task.
+ tags : list[str] or None
+ Metadata tags for this task document.
+ """
+
+ dir_name: str | None = Field(None, description="The directory for this Abinit task")
+ completed_at: str | None = Field(
+ None, description="Timestamp for when this task was completed"
+ )
+ output: OutputDoc | None = Field(
+ None, description="The output of the final calculation"
+ )
+ structure: Structure | None = Field(
+ None, description="Final output atoms from the task"
+ )
+ event_report: events.EventReport | None = Field(
+ None, description="Event report of this abinit job."
+ )
+ included_objects: list[AbinitObject] | None = Field(
+ None, description="List of Abinit objects included with this task document"
+ )
+ abinit_objects: dict[AbinitObject, Any] | None = Field(
+ None, description="Abinit objects associated with this task"
+ )
+ task_label: str | None = Field(None, description="A description of the task")
+ tags: list[str] | None = Field(
+ None, description="Metadata tags for this task document"
+ )
+
+ @classmethod
+ def from_directory(
+ cls,
+ dir_name: Path | str,
+ additional_fields: dict[str, Any] | None = None,
+ abinit_phbst_file: Path | str = "out_PHBST.nc",
+ abinit_phdos_file: Path | str = "out_PHDOS.nc",
+ abinit_analog_file: Path | str = "run.log",
+ files_to_store: list[str] | None = None,
+ **output_doc_kwargs,
+ ) -> AnaddbTaskDoc:
+ """Create a task document from a directory containing ANADDB files.
+
+ Parameters
+ ----------
+ dir_name : Path or str
+ The path to the folder containing the calculation outputs.
+ additional_fields : dict[str, Any] or None
+ Dictionary of additional fields to add to the output document.
+ Default is None.
+ abinit_phbst_file : Path or str
+ Path to the phonon band structure file, relative to dir_name.
+ Default is "out_PHBST.nc".
+ abinit_phdos_file : Path or str
+ Path to the phonon DOS file, relative to dir_name.
+ Default is "out_PHDOS.nc".
+ abinit_analog_file : Path or str
+ Path to the main log file of the ANADDB job, relative to dir_name.
+ Default is "run.log".
+ files_to_store : list[str] or None
+ List of file types to store (e.g., ["PHBST", "PHDOS"]).
+ Default is None.
+ **output_doc_kwargs
+ Additional keyword arguments passed to OutputDoc.from_abinit_files().
+
+ Returns
+ -------
+ AnaddbTaskDoc
+ A task document for the ANADDB calculation.
+ """
+ logger.info(f"Getting task doc in: {dir_name}")
+
+ if additional_fields is None:
+ additional_fields = {}
+
+ dir_name = Path(dir_name)
+ task_files = _find_abinit_files(dir_name)
+
+ if len(task_files) == 0:
+ raise FileNotFoundError("No anaddb files found!")
+ if len(task_files) > 1:
+ raise RuntimeError(
+ f"Only one anaddb calculation expected. Found {len(task_files)}"
+ )
+
+ std_task_files = next(iter(task_files.values()))
+
+ report = get_event_report(ofile=File(abinit_analog_file))
+ if not report.run_completed:
+ raise RuntimeError("Anaddb did not complete successfully")
+
+ output_doc = OutputDoc.from_abinit_files(
+ dir_name, **std_task_files, **output_doc_kwargs
+ )
+
+ phbst_filepath = dir_name / abinit_phbst_file
+ abinit_objects: dict[AbinitObject, Any] = {}
+ if phbst_filepath.exists() and "PHBST" in files_to_store:
+ abinit_objects[AbinitObject.PHBSTFILE] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=phbst_filepath, data_type=bytes
+ )
+ phdos_filepath = dir_name / abinit_phdos_file
+ if phdos_filepath.exists() and "PHDOS" in files_to_store:
+ abinit_objects[AbinitObject.PHDOSFILE] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=phdos_filepath, data_type=bytes
+ )
+ completed_at = str(
+ datetime.fromtimestamp(
+ os.stat(abinit_analog_file).st_mtime, tz=timezone.utc
+ )
+ )
+
+ tags = additional_fields.pop("tags", None)
+
+ dir_name = get_uri(dir_name) # convert to full uri path
+
+ included_objects = None
+ if abinit_objects:
+ included_objects = list(abinit_objects.keys())
+
+ data = {
+ "dir_name": dir_name,
+ "completed_at": completed_at,
+ "output": output_doc,
+ "event_report": report,
+ "included_objects": included_objects,
+ "abinit_objects": abinit_objects,
+ "tags": tags,
+ }
+
+ return cls.from_structure(
+ structure=output_doc.structure,
+ meta_structure=output_doc.structure,
+ **data,
+ **additional_fields,
+ )
+
+
+def _find_abinit_files(
+ path: Path | str,
+) -> dict[str, Any]:
+ """
+ Find ANADDB output files in a directory.
+
+ This function searches for ANADDB output files (anaddb.nc, PHBST.nc,
+ PHDOS.nc, and run.log) in the specified directory and its outdata
+ subdirectory.
+
+ Parameters
+ ----------
+ path : Path or str
+ The directory to search for ANADDB output files.
+
+ Returns
+ -------
+ dict[str, Any]
+ A dictionary with task files organized by calculation type.
+ Keys are task identifiers (e.g., "standard"), values are dicts
+ mapping file types to their relative paths.
+ """
+ path = Path(path)
+ task_files = {}
+
+ def _get_task_files(files: list[Path], suffix: str = "") -> dict:
+ abinit_files = {}
+ for file in files:
+ # Here we make assumptions about the output file naming
+ if file.match(f"*outdata/out_anaddb.nc{suffix}*"):
+ abinit_files["abinit_anaddb_file"] = Path(file).relative_to(path)
+ elif file.match(f"*run.log{suffix}*"):
+ abinit_files["abinit_analog_file"] = Path(file).relative_to(path)
+ if file.match(f"*outdata/out_PHBST.nc{suffix}*"):
+ abinit_files["abinit_phbst_file"] = Path(file).relative_to(path)
+ if file.match(f"*outdata/out_PHDOS.nc{suffix}*"):
+ abinit_files["abinit_phdos_file"] = Path(file).relative_to(path)
+
+ return abinit_files
+
+ # get any matching file from the root folder
+ standard_files = _get_task_files(
+ list(path.glob("*")) + list(path.glob("outdata/*"))
+ )
+ if len(standard_files) > 0:
+ task_files["standard"] = standard_files
+
+ return task_files
diff --git a/src/atomate2/abinit/schemas/calculation.py b/src/atomate2/abinit/schemas/calculation.py
index 1373c7f195..1027cc6703 100644
--- a/src/atomate2/abinit/schemas/calculation.py
+++ b/src/atomate2/abinit/schemas/calculation.py
@@ -6,7 +6,9 @@
import os
from datetime import datetime, timezone
from pathlib import Path
+from typing import Any
+from abipy.abio.outputs import AbinitOutputFile
from abipy.electrons.gsr import GsrFile
from abipy.flowtk import events
from abipy.flowtk.utils import File
@@ -16,10 +18,18 @@
from pymatgen.core import Structure
from typing_extensions import Self
-from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE, get_event_report
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.utils.common import (
+ LOG_FILE_NAME,
+ MPIABORTFILE,
+ OUTPUT_FILE_NAME,
+ get_event_report,
+)
logger = logging.getLogger(__name__)
+__all__ = ["AbinitObject", "Calculation", "CalculationOutput", "TaskState"]
+
class TaskState(ValueEnum):
"""Abinit calculation state."""
@@ -37,47 +47,58 @@ class AbinitObject(ValueEnum):
ELECTRON_DENSITY = "electron_density" # e_density
WFN = "wfn" # Wavefunction file
TRAJECTORY = "trajectory"
+ DDBFILE = "ddb" # DDB file as string
+ POTENTIAL = "potential" # POT file as b-string
+ PHBSTFILE = "phbst" # Phonon Bandstructure file
+ PHDOSFILE = "phdos" # Phonon DOS file
+ GSRESULTS = "ground_state_results" # GSR file
class CalculationOutput(BaseModel):
- """Document defining Abinit calculation outputs.
+ """Document defining ABINIT calculation outputs.
- Parameters
+ Attributes
----------
- energy: float
- The final total DFT energy for the calculation
- energy_per_atom: float
- The final DFT energy per atom for the calculation
- structure: Structure
- The final pymatgen Structure of the system
- efermi: float
- The Fermi level from the calculation in eV
- forces: List[Vector3D]
- Forces acting on each atom
- stress: Matrix3D
- The stress on the cell
- is_metal: bool
- Whether the system is metallic
- bandgap: float
- The band gap from the calculation in eV
- cbm: float
- The conduction band minimum in eV (if system is not metallic
- vbm: float
- The valence band maximum in eV (if system is not metallic)
+ energy : float or None
+ The final total DFT energy for the calculation.
+ energy_per_atom : float or None
+ The final DFT energy per atom for the calculation.
+ structure : Structure or None
+ The final pymatgen Structure of the system.
+ efermi : float or None
+ The Fermi level from the calculation in eV.
+ forces : list[Vector3D] or None
+ Forces acting on each atom.
+ stress : Matrix3D or None
+ The stress on the cell.
+ is_metal : bool or None
+ Whether the system is metallic.
+ bandgap : float or None
+ The fundamental band gap from the calculation in eV.
+ direct_bandgap : float or None
+ The direct band gap from the calculation in eV.
+ cbm : float or None
+ The conduction band minimum in eV (if system is not metallic).
+ vbm : float or None
+ The valence band maximum in eV (if system is not metallic).
+ walltime : float or None
+ Overall walltime to complete the calculation.
+ cputime : float or None
+ Overall CPU time to complete the calculation.
"""
- energy: float = Field(
+ energy: float | None = Field(
None, description="The final total DFT energy for the calculation"
)
- energy_per_atom: float = Field(
+ energy_per_atom: float | None = Field(
None, description="The final DFT energy per atom for the calculation"
)
- structure: Structure = Field(
+ structure: Structure | None = Field(
None, description="The final structure from the calculation"
)
- efermi: float = Field(
+ efermi: float | None = Field(
None, description="The Fermi level from the calculation in eV"
)
@@ -102,22 +123,29 @@ class CalculationOutput(BaseModel):
description="The valence band maximum, or HOMO for molecules, in eV "
"(if system is not metallic)",
)
+ walltime: float | None = Field(
+ None, description="Overall walltime to complete the calculation."
+ )
+ cputime: float | None = Field(
+ None, description="Overall cputime to complete the calculation."
+ )
@classmethod
def from_abinit_gsr(
cls,
- output: GsrFile, # Must use auto_load kwarg when passed
+ output: GsrFile,
) -> Self:
- """Create an Abinit output document from Abinit outputs.
+ """Create an ABINIT output document from a GSR file.
Parameters
----------
- output: .AbinitOutput
- An AbinitOutput object.
+ output : GsrFile
+ A GSR (Ground State Results) file object.
Returns
-------
- The Abinit calculation output document.
+ CalculationOutput
+ The ABINIT calculation output document.
"""
structure = output.structure # final structure by default for GSR
@@ -158,39 +186,74 @@ def from_abinit_gsr(
stress=stress,
)
+ @classmethod
+ def from_abinit_out(
+ cls,
+ output: AbinitOutputFile,
+ ) -> CalculationOutput:
+ """
+ Create an ABINIT output document from an output file.
+
+ Parameters
+ ----------
+ output : AbinitOutputFile
+ An ABINIT output file object.
+
+ Returns
+ -------
+ CalculationOutput
+ The ABINIT calculation output document.
+ """
+ structure = output.final_structure
+
+ walltime = output.overall_walltime
+ cputime = output.overall_cputime
+
+ return cls(
+ structure=structure,
+ walltime=walltime,
+ cputime=cputime,
+ )
+
class Calculation(BaseModel):
- """Full Abinit calculation inputs and outputs.
+ """Full ABINIT calculation inputs and outputs.
- Parameters
+ Attributes
----------
- dir_name: str
- The directory for this Abinit calculation
- abinit_version: str
- Abinit version used to perform the calculation
- has_abinit_completed: .TaskState
- Whether Abinit completed the calculation successfully
- output: .CalculationOutput
- The Abinit calculation output
- completed_at: str
- Timestamp for when the calculation was completed
- output_file_paths: Dict[str, str]
- Paths (relative to dir_name) of the Abinit output files
- associated with this calculation
+ dir_name : str or None
+ The directory for this ABINIT calculation.
+ abinit_version : str or None
+ ABINIT version used to perform the calculation.
+ has_abinit_completed : TaskState or None
+ Whether ABINIT completed the calculation successfully.
+ output : CalculationOutput or None
+ The ABINIT calculation output.
+ completed_at : str or None
+ Timestamp for when the calculation was completed.
+ event_report : EventReport or None
+ Event report from the ABINIT job.
+ output_file_paths : dict[str, str] or None
+ Paths (relative to dir_name) of the ABINIT output files
+ associated with this calculation.
"""
- dir_name: str = Field(None, description="The directory for this Abinit calculation")
- abinit_version: str = Field(
+ dir_name: str | None = Field(
+ None, description="The directory for this Abinit calculation"
+ )
+ abinit_version: str | None = Field(
None, description="Abinit version used to perform the calculation"
)
- has_abinit_completed: TaskState = Field(
+ has_abinit_completed: TaskState | None = Field(
None, description="Whether Abinit completed the calculation successfully"
)
- output: CalculationOutput = Field(None, description="The Abinit calculation output")
- completed_at: str = Field(
+ output: CalculationOutput | None = Field(
+ None, description="The Abinit calculation output"
+ )
+ completed_at: str | None = Field(
None, description="Timestamp for when the calculation was completed"
)
- event_report: events.EventReport = Field(
+ event_report: events.EventReport | None = Field(
None, description="Event report of this abinit job."
)
output_file_paths: dict[str, str] | None = Field(
@@ -207,40 +270,95 @@ def from_abinit_files(
abinit_gsr_file: Path | str = "out_GSR.nc",
abinit_log_file: Path | str = LOG_FILE_NAME,
abinit_abort_file: Path | str = MPIABORTFILE,
+ abinit_out_file: Path | str = OUTPUT_FILE_NAME,
+ abinit_outddb_file: Path | str = "out_DDB",
+ abinit_outpot_file: Path | str = "out_POT",
+ files_to_store: list[str] | None = None,
) -> tuple[Self, dict[AbinitObject, dict]]:
- """Create an Abinit calculation document from a directory and file paths.
+ """
+ Create an ABINIT calculation document from a directory and file paths.
Parameters
----------
- dir_name: Path or str
+ dir_name : Path or str
The directory containing the calculation outputs.
- task_name: str
+ task_name : str
The task name.
- abinit_gsr_file: Path or str
- Path to the GSR output of abinit job, relative to dir_name.
- abinit_log_file: Path or str
- Path to the main log of abinit job, relative to dir_name.
- abinit_abort_file: Path or str
- Path to the main abort file of abinit job, relative to dir_name.
+ abinit_gsr_file : Path or str
+ Path to the GSR output file, relative to dir_name.
+ Default is "out_GSR.nc".
+ abinit_log_file : Path or str
+ Path to the main log file, relative to dir_name.
+ Default is LOG_FILE_NAME.
+ abinit_abort_file : Path or str
+ Path to the MPI abort file, relative to dir_name.
+ Default is MPIABORTFILE.
+ abinit_out_file : Path or str
+ Path to the main output file, relative to dir_name.
+ Default is OUTPUT_FILE_NAME.
+ abinit_outddb_file : Path or str
+ Path to the output DDB file, relative to dir_name.
+ Default is "out_DDB".
+ abinit_outpot_file : Path or str
+ Path to the output POT file, relative to dir_name.
+ Default is "out_POT".
+ files_to_store : list[str] or None
+ List of file types to store (e.g., ["DDB", "POT", "GSR"]).
+ Default is None.
Returns
-------
- .Calculation
- An Abinit calculation document.
+ tuple[Calculation, dict[AbinitObject, dict]]
+ A tuple containing the ABINIT calculation document and a
+ dictionary of ABINIT objects.
"""
dir_name = Path(dir_name)
abinit_gsr_file = dir_name / abinit_gsr_file
abinit_log_file = dir_name / abinit_log_file
abinit_abort_file = dir_name / abinit_abort_file
+ abinit_out_file = dir_name / abinit_out_file
+ abinit_outddb_file = dir_name / abinit_outddb_file
+ abinit_outpot_file = dir_name / abinit_outpot_file
+
+ abinit_objects: dict[AbinitObject, Any] = {}
+ if files_to_store is None:
+ files_to_store = []
+ if abinit_outddb_file.exists() and "DDB" in files_to_store:
+ abinit_objects[AbinitObject.DDBFILE] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=abinit_outddb_file, data_type=str
+ )
+ if abinit_outpot_file.exists() and "POT" in files_to_store:
+ abinit_objects[AbinitObject.POTENTIAL] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=abinit_outpot_file, data_type=bytes
+ )
+ if abinit_gsr_file.exists() and "GSR" in files_to_store:
+ abinit_objects[AbinitObject.GSRESULTS] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=abinit_gsr_file, data_type=bytes
+ )
- abinit_gsr = GsrFile.from_file(abinit_gsr_file)
+ output_doc = None
+ if abinit_out_file.exists():
+ abinit_out = AbinitOutputFile.from_file(abinit_out_file)
+ output_doc = CalculationOutput.from_abinit_out(abinit_out)
+ if abinit_gsr_file.exists():
+ abinit_gsr = GsrFile.from_file(abinit_gsr_file)
+ output_doc_gsr = CalculationOutput.from_abinit_gsr(abinit_gsr)
+ if not output_doc:
+ output_doc = output_doc_gsr
+ else:
+ update_data = output_doc_gsr.model_dump(exclude_unset=True)
+ output_doc = output_doc.model_copy(update=update_data, deep=True)
+ if not output_doc:
+ raise FileNotFoundError(
+ f"Neither {abinit_out_file} nor {abinit_gsr_file}\
+ exists. This means that there is no output, \
+ which is not normal."
+ )
completed_at = str(
datetime.fromtimestamp(os.stat(abinit_log_file).st_mtime, tz=timezone.utc)
)
- output_doc = CalculationOutput.from_abinit_gsr(abinit_gsr)
-
report = None
has_abinit_completed = TaskState.FAILED
# TODO: How to detect which status it has here ?
@@ -260,14 +378,16 @@ def from_abinit_files(
msg = f"{cls} exception while parsing event_report:\n{exc}"
logger.critical(msg)
+ abinit_version = abinit_out.version if abinit_out is not None else None
+
instance = cls(
dir_name=str(dir_name),
task_name=task_name,
- abinit_version=abinit_gsr.abinit_version,
+ abinit_version=abinit_version,
has_abinit_completed=has_abinit_completed,
completed_at=completed_at,
output=output_doc,
event_report=report,
)
- return instance, None # abinit_objects,
+ return (instance, abinit_objects)
diff --git a/src/atomate2/abinit/schemas/mrgddb.py b/src/atomate2/abinit/schemas/mrgddb.py
new file mode 100644
index 0000000000..bc9f3a6c0a
--- /dev/null
+++ b/src/atomate2/abinit/schemas/mrgddb.py
@@ -0,0 +1,202 @@
+"""Schema definitions for MRGDDB task documents."""
+
+from __future__ import annotations
+
+import logging
+import os
+from datetime import datetime, timezone
+from pathlib import Path
+from typing import Any
+
+from abipy.dfpt.ddb import DdbFile
+from emmet.core.structure import StructureMetadata
+from jobflow.utils import ValueEnum
+from pydantic import Field
+from pymatgen.core.structure import Structure
+
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.utils.common import get_mrgddb_report
+from atomate2.utils.path import get_uri
+
+logger = logging.getLogger(__name__)
+
+__all__ = ["MrgddbObject", "MrgddbTaskDoc", "TaskState"]
+
+
+class TaskState(ValueEnum):
+ """Mrgddb calculation state."""
+
+ SUCCESS = "successful"
+ FAILED = "failed"
+ UNCONVERGED = "unconverged"
+
+
+class MrgddbObject(ValueEnum):
+ """Types of Mrgddb data objects."""
+
+ DDBFILE = "ddb" # DDB file as string
+
+
+class MrgddbTaskDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg]
+ """Task document for an MRGDDB job.
+
+ Attributes
+ ----------
+ dir_name : str or None
+ The directory for this MRGDDB task.
+ completed_at : str or None
+ Timestamp for when this task was completed.
+ structure : Structure or None
+ Output structure from the merged DDB file.
+ included_objects : list[MrgddbObject] or None
+ List of MRGDDB objects included with this task document.
+ mrgddb_objects : dict[MrgddbObject, Any] or None
+ MRGDDB objects associated with this task.
+ tags : list[str] or None
+ Metadata tags for this task document.
+ """
+
+ dir_name: str | None = Field(None, description="The directory for this Abinit task")
+ completed_at: str | None = Field(
+ None, description="Timestamp for when this task was completed"
+ )
+ structure: Structure | None = Field(
+ None, description="Final output atoms from the task"
+ )
+ included_objects: list[MrgddbObject] | None = Field(
+ None, description="List of Mrgddb objects included with this task document"
+ )
+ mrgddb_objects: dict[MrgddbObject, Any] | None = Field(
+ None, description="Mrgddb objects associated with this task"
+ )
+ tags: list[str] | None = Field(
+ None, description="Metadata tags for this task document"
+ )
+
+ @classmethod
+ def from_directory(
+ cls,
+ dir_name: Path | str,
+ additional_fields: dict[str, Any] | None = None,
+ ) -> MrgddbTaskDoc:
+ """Create a task document from a directory containing MRGDDB files.
+
+ Parameters
+ ----------
+ dir_name : Path or str
+ The path to the folder containing the MRGDDB calculation outputs.
+ additional_fields : dict[str, Any] or None
+ Dictionary of additional fields to add to the output document.
+ Default is None.
+
+ Returns
+ -------
+ MrgddbTaskDoc
+ A task document for the MRGDDB calculation.
+ """
+ logger.info(f"Getting task doc in: {dir_name}")
+
+ if additional_fields is None:
+ additional_fields = {}
+
+ dir_name = Path(dir_name)
+ task_files = _find_abinit_files(dir_name)
+
+ if len(task_files) == 0:
+ raise FileNotFoundError("No Abinit files found!")
+ if len(task_files) > 1:
+ raise RuntimeError(
+ f"Only one mrgddb calculation expected. Found {len(task_files)}"
+ )
+
+ std_task_files = next(iter(task_files.values()))
+
+ abinit_outddb_file = std_task_files["abinit_outddb_file"]
+
+ if not abinit_outddb_file.exists():
+ raise RuntimeError(
+ f"The output DDB file {abinit_outddb_file} does not exist"
+ )
+
+ mrgddb_objects: dict[MrgddbObject, Any] = {}
+ abinit_outddb = DdbFile.from_file(abinit_outddb_file)
+ structure = abinit_outddb.structure
+ mrgddb_objects[MrgddbObject.DDBFILE] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=abinit_outddb_file, data_type=str
+ )
+
+ completed_at = str(
+ datetime.fromtimestamp(
+ os.stat(abinit_outddb_file).st_mtime, tz=timezone.utc
+ )
+ )
+
+ report = get_mrgddb_report(logfile=std_task_files["abinit_mrglog_file"])
+
+ if not report["run_completed"]:
+ raise RuntimeError("mrgddb execution was not completed")
+
+ tags = additional_fields.pop("tags", None)
+
+ dir_name = get_uri(dir_name) # convert to full uri path
+
+ included_objects = None
+ if mrgddb_objects:
+ included_objects = list(mrgddb_objects)
+
+ data = {
+ "dir_name": dir_name,
+ "completed_at": completed_at,
+ "included_objects": included_objects,
+ "mrgddb_objects": mrgddb_objects,
+ "tags": tags,
+ }
+
+ return cls.from_structure(
+ structure=structure, meta_structure=structure, **data, **additional_fields
+ )
+
+
+def _find_abinit_files(
+ path: Path | str,
+) -> dict[str, Any]:
+ """
+ Find MRGDDB output files in a directory.
+
+ This function searches for MRGDDB output files (out_DDB and run.log)
+ in the specified directory and its outdata subdirectory.
+
+ Parameters
+ ----------
+ path : Path or str
+ The directory to search for MRGDDB output files.
+
+ Returns
+ -------
+ dict[str, Any]
+ A dictionary with task files organized by calculation type.
+ Keys are task identifiers (e.g., "standard"), values are dicts
+ mapping file types to their relative paths.
+ """
+ path = Path(path)
+ task_files = {}
+
+ def _get_task_files(files: list[Path], suffix: str = "") -> dict:
+ abinit_files = {}
+ for file in files:
+ # Here we make assumptions about the output file naming
+ if file.match(f"*outdata/out_DDB{suffix}*"):
+ abinit_files["abinit_outddb_file"] = Path(file).relative_to(path)
+ elif file.match(f"*run.log{suffix}*"):
+ abinit_files["abinit_mrglog_file"] = Path(file).relative_to(path)
+
+ return abinit_files
+
+ # get any matching file from the root folder
+ standard_files = _get_task_files(
+ list(path.glob("*")) + list(path.glob("outdata/*"))
+ )
+ if len(standard_files) > 0:
+ task_files["standard"] = standard_files
+
+ return task_files
diff --git a/src/atomate2/abinit/schemas/mrgdvdb.py b/src/atomate2/abinit/schemas/mrgdvdb.py
new file mode 100644
index 0000000000..14f741961b
--- /dev/null
+++ b/src/atomate2/abinit/schemas/mrgdvdb.py
@@ -0,0 +1,196 @@
+"""Schema definitions for MRGDV task documents."""
+
+from __future__ import annotations
+
+import logging
+import os
+from datetime import datetime, timezone
+from pathlib import Path
+from typing import Any
+
+from emmet.core.structure import StructureMetadata
+from jobflow.utils import ValueEnum
+from pydantic import Field
+
+from atomate2.abinit.schemas.outfiles import AbinitStoredFile
+from atomate2.abinit.utils.common import get_mrgdv_report
+from atomate2.utils.path import get_uri
+
+logger = logging.getLogger(__name__)
+
+__all__ = ["MrgdvdbObject", "MrgdvdbTaskDoc", "TaskState"]
+
+
+class TaskState(ValueEnum):
+ """Mrgdv calculation state."""
+
+ SUCCESS = "successful"
+ FAILED = "failed"
+ UNCONVERGED = "unconverged"
+
+
+class MrgdvdbObject(ValueEnum):
+ """Types of Mrgdvdb data objects."""
+
+ DVDBFILE = "out_DVDB" # DVDB file as string
+
+
+class MrgdvdbTaskDoc(StructureMetadata):
+ """Task document for an MRGDV job.
+
+ Attributes
+ ----------
+ dir_name : str or None
+ The directory for this MRGDV task.
+ completed_at : str or None
+ Timestamp for when this task was completed.
+ included_objects : list[MrgdvdbObject] or None
+ List of MRGDV objects included with this task document.
+ mrgdv_objects : dict[MrgdvdbObject, Any] or None
+ MRGDV objects associated with this task.
+ task_label : str or None
+ A description of the task.
+ tags : list[str] or None
+ Metadata tags for this task document.
+ """
+
+ dir_name: str | None = Field(None, description="The directory for this Abinit task")
+ completed_at: str | None = Field(
+ None, description="Timestamp for when this task was completed"
+ )
+ included_objects: list[MrgdvdbObject] | None = Field(
+ None, description="List of Mrgdv objects included with this task document"
+ )
+ mrgdv_objects: dict[MrgdvdbObject, Any] | None = Field(
+ None, description="Mrgdv objects associated with this task"
+ )
+ task_label: str | None = Field(None, description="A description of the task")
+
+ tags: list[str] | None = Field(
+ None, description="Metadata tags for this task document"
+ )
+
+ @classmethod
+ def from_directory(
+ cls,
+ dir_name: Path | str,
+ additional_fields: dict[str, Any] | None = None,
+ ) -> MrgdvdbTaskDoc:
+ """Create a task document from a directory containing MRGDV files.
+
+ Parameters
+ ----------
+ dir_name : Path or str
+ The path to the folder containing the MRGDV calculation outputs.
+ additional_fields : dict[str, Any] or None
+ Dictionary of additional fields to add to the output document.
+ Default is None.
+
+ Returns
+ -------
+ MrgdvdbTaskDoc
+ A task document for the MRGDV calculation.
+ """
+ logger.info(f"Getting task doc in: {dir_name}")
+
+ if additional_fields is None:
+ additional_fields = {}
+
+ dir_name = Path(dir_name)
+ task_files = _find_abinit_files(dir_name)
+
+ if len(task_files) == 0:
+ raise FileNotFoundError("No Abinit files found!")
+ if len(task_files) > 1:
+ raise RuntimeError(
+ f"Only one mrgdv calculation expected. Found {len(task_files)}"
+ )
+
+ std_task_files = next(iter(task_files.values()))
+ abinit_mrgdvdb_file = std_task_files["abinit_outdvdb_file"]
+
+ if not abinit_mrgdvdb_file.exists():
+ raise RuntimeError(
+ f"The output DVDB file {abinit_mrgdvdb_file} does not exist"
+ )
+
+ mrgdv_objects: dict[MrgdvdbObject, Any] = {}
+ mrgdv_objects[MrgdvdbObject.DVDBFILE] = AbinitStoredFile.from_file( # type: ignore[index]
+ filepath=abinit_mrgdvdb_file,
+ data_type=bytes,
+ )
+
+ completed_at = str(
+ datetime.fromtimestamp(
+ os.stat(abinit_mrgdvdb_file).st_mtime, tz=timezone.utc
+ )
+ )
+
+ report = get_mrgdv_report(logfile=std_task_files["abinit_mrglog_file"])
+
+ if not report["run_completed"]:
+ raise RuntimeError("mrgdv execution was not completed")
+
+ tags = additional_fields.pop("tags", None)
+
+ dir_name = get_uri(dir_name) # convert to full uri path
+
+ included_objects = None
+ if mrgdv_objects:
+ included_objects = list(mrgdv_objects)
+
+ data = {
+ "dir_name": dir_name,
+ "completed_at": completed_at,
+ "included_objects": included_objects,
+ "mrgdv_objects": mrgdv_objects,
+ "tags": tags,
+ }
+
+ doc = cls(**data)
+ return doc.model_copy(update=additional_fields, deep=True)
+
+
+def _find_abinit_files(
+ path: Path | str,
+) -> dict[str, Any]:
+ """
+ Find MRGDV output files in a directory.
+
+ This function searches for MRGDV output files (out_dv and run.log)
+ in the specified directory and its outdata subdirectory.
+
+ Parameters
+ ----------
+ path : Path or str
+ The directory to search for MRGDV output files.
+
+ Returns
+ -------
+ dict[str, Any]
+ A dictionary with task files organized by calculation type.
+ Keys are task identifiers (e.g., "standard"), values are dicts
+ mapping file types to their relative paths.
+ """
+ path = Path(path)
+ task_files = {}
+
+ def _get_task_files(files: list[Path], suffix: str = "") -> dict:
+ abinit_files = {}
+ for file in files:
+ # Here we make assumptions about the output file naming
+ if file.match(f"*outdata/out_dv{suffix}*"):
+ abinit_files["abinit_outdvdb_file"] = Path(file).relative_to(path)
+ elif file.match(f"*run.log{suffix}*"):
+ abinit_files["abinit_mrglog_file"] = Path(file).relative_to(path)
+
+ return abinit_files
+
+ # get any matching file from the root folder
+ standard_files = _get_task_files(
+ list(path.glob("*")) + list(path.glob("outdata/*"))
+ )
+ if len(standard_files) > 0:
+ task_files["standard"] = standard_files
+
+ return task_files
diff --git a/src/atomate2/abinit/schemas/outfiles.py b/src/atomate2/abinit/schemas/outfiles.py
new file mode 100644
index 0000000000..101215a0ac
--- /dev/null
+++ b/src/atomate2/abinit/schemas/outfiles.py
@@ -0,0 +1,156 @@
+"""Class to store the raw data of ABINIT files."""
+
+import base64
+import os
+from pathlib import Path
+
+from monty.json import MSONable
+from typing_extensions import Self
+
+__all__ = ["AbinitStoredFile"]
+
+
+class AbinitStoredFile(MSONable):
+ """Store raw data from ABINIT output files.
+
+ This class wraps ABINIT file data (as string or bytes) along with the
+ source file path, providing serialization and deserialization capabilities.
+
+ Attributes
+ ----------
+ data : str or bytes
+ The raw file data.
+ source_filepath : str or Path
+ The absolute path to the source file.
+ """
+
+ def __init__(self, data: str | bytes, source_filepath: str | Path) -> None:
+ """
+ Initialize an AbinitStoredFile.
+
+ Parameters
+ ----------
+ data : str or bytes
+ The raw file data to store.
+ source_filepath : str or Path
+ The path to the source file.
+ """
+ self.data = data
+ self.source_filepath = source_filepath
+
+ def as_dict(self) -> dict:
+ """
+ Return a dictionary representation of the stored file.
+
+ Returns
+ -------
+ dict
+ Dictionary with data (base64-encoded if bytes), data type,
+ and source filepath.
+ """
+ data = (
+ base64.b64encode(self.data).decode("ascii")
+ if isinstance(self.data, bytes)
+ else self.data
+ )
+
+ return {
+ "@module": self.__class__.__module__,
+ "@class": self.__class__.__name__,
+ "data": data,
+ "data_type": self.data_type,
+ "source_filepath": self.source_filepath,
+ }
+
+ @classmethod
+ def from_dict(cls, d: dict) -> Self:
+ """
+ Create an AbinitStoredFile from a dictionary.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary containing data, data_type, and source_filepath.
+
+ Returns
+ -------
+ AbinitStoredFile
+ An AbinitStoredFile instance.
+ """
+ data_type = d["data_type"]
+ data = base64.b64decode(d["data"]) if data_type == "bytes" else d["data"]
+ return cls(data=data, source_filepath=d["source_filepath"])
+
+ @classmethod
+ def from_file(cls, filepath: str | Path, data_type: str | type) -> Self:
+ """
+ Create an AbinitStoredFile from a file on disk.
+
+ Parameters
+ ----------
+ filepath : str or Path
+ Path to the file to read.
+ data_type : str or type
+ Type of data to read. Can be "bytes", bytes, "str", or str.
+
+ Returns
+ -------
+ AbinitStoredFile
+ An AbinitStoredFile instance containing the file data.
+
+ Raises
+ ------
+ TypeError
+ If data_type is not bytes or str.
+ """
+ source_filepath = os.path.abspath(filepath)
+ if data_type in {"bytes", bytes}:
+ read_type = "rb"
+ elif data_type in {"str", str}:
+ read_type = "r"
+ else:
+ raise TypeError("data_type should be either bytes or str.")
+ with open(source_filepath, read_type) as f:
+ data = f.read()
+
+ return cls(data=data, source_filepath=source_filepath)
+
+ @property
+ def data_type(self) -> str:
+ """Return the type of the data."""
+ return type(self.data).__name__
+
+ @property
+ def filename(self) -> str:
+ """Return the name of the source file."""
+ return os.path.basename(self.source_filepath)
+
+ @property
+ def extension(self) -> str:
+ """Return the extension of the source file."""
+ return str(self.source_filepath).split("_")[-1]
+
+ def write(self, filepath: str | Path | None = None) -> None:
+ """
+ Write the data to a file.
+
+ Parameters
+ ----------
+ filepath : str or Path or None
+ Path to the output file. If None, uses the original filename.
+ Default is None.
+
+ Raises
+ ------
+ TypeError
+ If the data type is not supported for writing.
+ """
+ filepath = filepath or self.filename
+ if self.data_type == "bytes":
+ write_type = "wb"
+ elif self.data_type == "str":
+ write_type = "w"
+ else:
+ raise TypeError(f"The data type {self.data_type} is not supported.")
+ with open(filepath, write_type) as f:
+ f.write(self.data)
diff --git a/src/atomate2/abinit/schemas/task.py b/src/atomate2/abinit/schemas/task.py
index 21346dbbe0..8450e4eda3 100644
--- a/src/atomate2/abinit/schemas/task.py
+++ b/src/atomate2/abinit/schemas/task.py
@@ -13,89 +13,188 @@
from emmet.core.structure import StructureMetadata
from pydantic import BaseModel, Field
from pymatgen.core import Structure
+from pymatgen.io.abinit.pseudos import AbinitPseudo
from typing_extensions import Self
from atomate2.abinit.files import load_abinit_input
from atomate2.abinit.schemas.calculation import AbinitObject, Calculation, TaskState
-from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE
+from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE, OUTPUT_FILE_NAME
from atomate2.utils.datetime import datetime_str
-from atomate2.utils.path import get_uri, strip_hostname
+from atomate2.utils.path import get_uri
logger = logging.getLogger(__name__)
+__all__ = ["AbinitPseudoDoc", "AbinitTaskDoc", "InputDoc", "OutputDoc"]
+
+
+class AbinitPseudoDoc(BaseModel):
+ """Summary of the pseudopotentials used in an ABINIT calculation.
+
+ Attributes
+ ----------
+ basename : str or None
+ Basename of the pseudopotential file.
+ type_psp : str or None
+ Type of the pseudopotential.
+ symbol : str or None
+ Symbol of the element.
+ Z : int or None
+ Atomic number of the element.
+ Z_val : int or None
+ Valence charge.
+ l_max : int or None
+ Maximum angular momentum.
+ md5 : str or None
+ MD5 hash value.
+ filepath : str or None
+ Absolute path to the pseudopotential file.
+ repo_name : str or None
+ Name of the pseudopotentials repository, if applicable.
+ table_name : str or None
+ Name of the accuracy table associated with the repository, if applicable.
+ """
+
+ basename: str | None = Field(None, description="Name of the pseudopotential file.")
+ type_psp: str | None = Field(None, description="Type of the pseudopotential.")
+ symbol: str | None = Field(None, description="Symbol of the element.")
+ Z: int | None = Field(None, description="Atomic number of the element.")
+ Z_val: int | None = Field(None, description="Valence charge.")
+ l_max: int | None = Field(None, description="Maximum angular momentum.")
+ md5: str | None = Field(None, description="MD5 hash value.")
+ filepath: str | None = Field(
+ None, description="Absolute path of the pseudopotential file."
+ )
+ repo_name: str | None = Field(
+ None, description="Name of the pseudopotentials repository."
+ )
+ table_name: str | None = Field(
+ None, description="Name of the accuracy table of the repository."
+ )
+
+ @classmethod
+ def from_abinitpseudo(cls, abi_psp: AbinitPseudo) -> Self:
+ """Create a summary from an AbinitPseudo object.
+
+ Parameters
+ ----------
+ abi_psp : AbinitPseudo
+ An ABINIT pseudopotential object.
+
+ Returns
+ -------
+ AbinitPseudoDoc
+ The ABINIT pseudopotential summary.
+ """
+ dct_abi_psp = abi_psp.as_dict()
+ split_filepath = dct_abi_psp["filepath"].split("/")[::-1]
+ repo_name = None
+ for isplit in split_filepath:
+ if "ONCVPSP" in isplit or "ATOMPAW" in isplit:
+ repo_name = isplit
+
+ return cls(
+ basename=dct_abi_psp["basename"],
+ type_psp=dct_abi_psp["type"],
+ symbol=dct_abi_psp["symbol"],
+ Z=dct_abi_psp["Z"],
+ Z_val=dct_abi_psp["Z_val"],
+ l_max=dct_abi_psp["l_max"],
+ md5=dct_abi_psp["md5"],
+ filepath=dct_abi_psp["filepath"],
+ repo_name=repo_name,
+ table_name=None,
+ )
+
class InputDoc(BaseModel):
- """Summary of the inputs for an Abinit calculation.
+ """Summary of the inputs for an ABINIT calculation.
- Parameters
+ Attributes
----------
- structure: Structure
- The final pymatgen Structure of the final system
+ structure : Structure or None
+ The input structure for the calculation.
+ abinit_input : AbinitInput or None
+ The ABINIT input object used to perform the calculation.
+ pseudopotentials : list[AbinitPseudoDoc] or None
+ List of pseudopotential summaries used in the calculation.
+ xc : str or None
+ Exchange-correlation functional used.
"""
- structure: Structure = Field(None, description="The input structure object")
- abinit_input: AbinitInput = Field(
+ structure: Structure | None = Field(None, description="The input structure object")
+ abinit_input: AbinitInput | None = Field(
None, description="AbinitInput used to perform calculation."
)
- xc: str = Field(
+ pseudopotentials: list[AbinitPseudoDoc] | None = Field(
+ None, description="List of the AbinitPseudoDoc used to perform calculation."
+ )
+ xc: str | None = Field(
None, description="Exchange-correlation functional used if not the default"
)
@classmethod
def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self:
- """Create a summary from an abinit CalculationDocument.
+ """Create a summary from an ABINIT calculation document.
Parameters
----------
- calc_doc: .Calculation
- An Abinit calculation document.
+ calc_doc : Calculation
+ An ABINIT calculation document.
Returns
-------
- .InputDoc
+ InputDoc
The calculation input summary.
"""
abinit_input = load_abinit_input(calc_doc.dir_name)
return cls(
structure=abinit_input.structure,
abinit_input=abinit_input,
+ pseudopotentials=[
+ AbinitPseudoDoc.from_abinitpseudo(abi_psp)
+ for abi_psp in abinit_input.pseudos
+ ],
xc=str(abinit_input.pseudos[0].xc.name),
)
class OutputDoc(BaseModel):
- """Summary of the outputs for an Abinit calculation.
+ """Summary of the outputs for an ABINIT calculation.
- Parameters
+ Attributes
----------
- structure: Structure
- The final pymatgen Structure of the final system
- trajectory: List[Structure]
- The trajectory of output structures
- energy: float
- The final total DFT energy for the last calculation
- energy_per_atom: float
- The final DFT energy per atom for the last calculation
- bandgap: float
- The DFT bandgap for the last calculation
- cbm: float
- CBM for this calculation
- vbm: float
- VBM for this calculation
- forces: List[Vector3D]
- Forces on atoms from the last calculation
- stress: Matrix3D
- Stress on the unit cell from the last calculation
+ structure : Structure or None
+ The final output structure from the calculation.
+ trajectory : Sequence[Structure] or None
+ The trajectory of output structures.
+ energy : float or None
+ The final total DFT energy for the last calculation.
+ energy_per_atom : float or None
+ The final DFT energy per atom for the last calculation.
+ bandgap : float or None
+ The DFT band gap for the last calculation.
+ cbm : float or None
+ Conduction band minimum for this calculation.
+ vbm : float or None
+ Valence band maximum for this calculation.
+ forces : list[Vector3D] or None
+ Forces on atoms from the last calculation.
+ stress : Matrix3D or None
+ Stress on the unit cell from the last calculation.
+ walltime : float or None
+ Overall walltime to complete the calculation.
+ cputime : float or None
+ Overall CPU time to complete the calculation.
"""
- structure: Structure = Field(None, description="The output structure object")
+ structure: Structure | None = Field(None, description="The output structure object")
trajectory: Sequence[Structure] | None = Field(
None, description="The trajectory of output structures"
)
- energy: float = Field(
+ energy: float | None = Field(
None, description="The final total DFT energy for the last calculation"
)
- energy_per_atom: float = Field(
+ energy_per_atom: float | None = Field(
None, description="The final DFT energy per atom for the last calculation"
)
bandgap: float | None = Field(
@@ -109,19 +208,25 @@ class OutputDoc(BaseModel):
stress: Matrix3D | None = Field(
None, description="Stress on the unit cell from the last calculation"
)
+ walltime: float | None = Field(
+ None, description="Overall walltime to complete the calculation."
+ )
+ cputime: float | None = Field(
+ None, description="Overall cputime to complete the calculation."
+ )
@classmethod
def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self:
- """Create a summary from an abinit CalculationDocument.
+ """Create a summary from an ABINIT calculation document.
Parameters
----------
- calc_doc: .Calculation
- An Abinit calculation document.
+ calc_doc : Calculation
+ An ABINIT calculation document.
Returns
-------
- .OutputDoc
+ OutputDoc
The calculation output summary.
"""
return cls(
@@ -133,53 +238,62 @@ def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self:
vbm=calc_doc.output.vbm,
forces=calc_doc.output.forces,
stress=calc_doc.output.stress,
+ walltime=calc_doc.output.walltime,
+ cputime=calc_doc.output.cputime,
)
class AbinitTaskDoc(StructureMetadata):
- """Definition of Abinit task document.
+ """Task document for an ABINIT calculation.
- Parameters
+ Attributes
----------
- dir_name: str
- The directory for this Abinit task
- last_updated: str
- Timestamp for when this task document was last updated
- completed_at: str
- Timestamp for when this task was completed
- input: .InputDoc
- The input to the first calculation
- output: .OutputDoc
- The output of the final calculation
- structure: Structure
- Final output structure from the task
- state: .TaskState
- State of this task
- included_objects: List[.AbinitObject]
- List of Abinit objects included with this task document
- abinit_objects: Dict[.AbinitObject, Any]
- Abinit objects associated with this task
- task_label: str
- A description of the task
- tags: List[str]
- Metadata tags for this task document
- author: str
- Author extracted from transformations
- icsd_id: str
- International crystal structure database id of the structure
- calcs_reversed: List[.Calculation]
- The inputs and outputs for all Abinit runs in this task.
- transformations: Dict[str, Any]
- Information on the structural transformations, parsed from a
- transformations.json file
- custodian: Any
- Information on the custodian settings used to run this
- calculation, parsed from a custodian.json file
- additional_json: Dict[str, Any]
- Additional json loaded from the calculation directory
+ dir_name : str or None
+ The directory for this ABINIT task.
+ history_dirs : list[str] or None
+ The directories for previously restarted ABINIT tasks.
+ last_updated : str or None
+ Timestamp for when this task document was last updated.
+ completed_at : str or None
+ Timestamp for when this task was completed.
+ input : InputDoc or None
+ The input to the first calculation.
+ output : OutputDoc or None
+ The output of the final calculation.
+ structure : Structure or None
+ Final output structure from the task.
+ state : TaskState or None
+ State of this task.
+ event_report : EventReport or None
+ Event report from the ABINIT job.
+ included_objects : list[AbinitObject] or None
+ List of ABINIT objects included with this task document.
+ abinit_objects : dict[AbinitObject, Any] or None
+ ABINIT objects associated with this task.
+ task_label : str or None
+ A description of the task.
+ tags : list[str] or None
+ Metadata tags for this task document.
+ author : str or None
+ Author extracted from transformations.
+ icsd_id : str or None
+ International Crystal Structure Database ID of the structure.
+ calcs_reversed : list[Calculation] or None
+ The inputs and outputs for all ABINIT runs in this task.
+ transformations : dict[str, Any] or None
+ Information on structural transformations, parsed from a
+ transformations.json file.
+ custodian : Any
+ Information on custodian settings used to run this calculation,
+ parsed from a custodian.json file.
+ additional_json : dict[str, Any] or None
+ Additional JSON loaded from the calculation directory.
"""
dir_name: str | None = Field(None, description="The directory for this Abinit task")
+ history_dirs: list[str] | None = Field(
+ None, description="The directories for the previously restarted Abinit tasks"
+ )
last_updated: str | None = Field(
default_factory=datetime_str,
description="Timestamp for when this task document was last updated",
@@ -193,7 +307,9 @@ class AbinitTaskDoc(StructureMetadata):
output: OutputDoc | None = Field(
None, description="The output of the final calculation"
)
- structure: Structure = Field(None, description="Final output atoms from the task")
+ structure: Structure | None = Field(
+ None, description="Final output atoms from the task"
+ )
state: TaskState | None = Field(None, description="State of this task")
event_report: events.EventReport | None = Field(
None, description="Event report of this abinit job."
@@ -235,25 +351,26 @@ class AbinitTaskDoc(StructureMetadata):
def from_directory(
cls,
dir_name: Path | str,
- additional_fields: dict[str, Any] = None,
+ additional_fields: dict[str, Any] | None = None,
**abinit_calculation_kwargs,
) -> Self:
- """Create a task document from a directory containing Abinit files.
+ """Create a task document from a directory containing ABINIT files.
Parameters
----------
- dir_name: Path or str
+ dir_name : Path or str
The path to the folder containing the calculation outputs.
- additional_fields: Dict[str, Any]
- Dictionary of additional fields to add to output document.
+ additional_fields : dict[str, Any] or None
+ Dictionary of additional fields to add to the output document.
+ Default is None.
**abinit_calculation_kwargs
Additional parsing options that will be passed to the
- :obj:`.Calculation.from_abinit_files` function.
+ Calculation.from_abinit_files() function.
Returns
-------
- .AbinitTaskDoc
- A task document for the calculation.
+ AbinitTaskDoc
+ A task document for the ABINIT calculation.
"""
logger.info(f"Getting task doc in: {dir_name}")
@@ -275,21 +392,15 @@ def from_directory(
calcs_reversed.append(calc_doc)
all_abinit_objects.append(abinit_objects)
- tags = additional_fields.get("tags")
+ tags = additional_fields.pop("tags", None)
dir_name = get_uri(dir_name) # convert to full uri path
- dir_name = strip_hostname(
- dir_name
- ) # VT: TODO to put here?necessary with laptop at least...
- # only store objects from last calculation
- # TODO: make this an option
+ # Only store objects from last calculation
abinit_objects = all_abinit_objects[-1]
included_objects = None
if abinit_objects:
- included_objects = list(abinit_objects.keys())
-
- # rewrite the original structure save!
+ included_objects = list(abinit_objects)
if isinstance(calcs_reversed[-1].output.structure, Structure):
attr = "from_structure"
@@ -324,27 +435,25 @@ def from_directory(
def _find_abinit_files(
path: Path | str,
) -> dict[str, Any]:
- """Find Abinit files in a directory.
-
- Only files in folders with names matching a task name (or alternatively files
- with the task name as an extension, e.g., abinit.out) will be returned.
+ """
+ Find ABINIT output files in a directory.
- Abinit files in the current directory will be given the task name "standard".
+ This function searches for ABINIT output files organized by task name.
+ Files can be organized in subfolders (e.g., "relax1/") or with task name
+ extensions (e.g., "run.log.relax1"). Files in the root directory are
+ assigned the task name "standard".
Parameters
----------
- path: str or Path
- Path to a directory to search.
+ path : str or Path
+ Path to a directory to search for ABINIT output files.
Returns
-------
dict[str, Any]
- The filenames of the calculation outputs for each Abinit task,
- given as a ordered dictionary of::
-
- {
- task_name: {
- "abinit_output_file": abinit_output_filename,
+ Dictionary mapping task names to their output files. Each value is a
+ dict containing paths to GSR, log, abort, output, DDB, and POT files
+ relative to the search path.
"""
task_names = ["precondition"] + [f"relax{i}" for i in range(9)]
path = Path(path)
@@ -360,6 +469,12 @@ def _get_task_files(files: list[Path], suffix: str = "") -> dict:
abinit_files["abinit_log_file"] = Path(file).relative_to(path)
elif file.match(f"*{MPIABORTFILE}{suffix}*"):
abinit_files["abinit_abort_file"] = Path(file).relative_to(path)
+ elif file.match(f"*{OUTPUT_FILE_NAME}{suffix}*"):
+ abinit_files["abinit_out_file"] = Path(file).relative_to(path)
+ elif file.match(f"*outdata/out_DDB{suffix}*"):
+ abinit_files["abinit_outddb_file"] = Path(file).relative_to(path)
+ elif file.match(f"*outdata/out_POT{suffix}*"):
+ abinit_files["abinit_outpot_file"] = Path(file).relative_to(path)
return abinit_files
@@ -367,10 +482,8 @@ def _get_task_files(files: list[Path], suffix: str = "") -> dict:
subfolder_match = list(path.glob(f"{task_name}/*"))
suffix_match = list(path.glob(f"*.{task_name}*"))
if len(subfolder_match) > 0:
- # subfolder match
task_files[task_name] = _get_task_files(subfolder_match)
elif len(suffix_match) > 0:
- # try extension schema
task_files[task_name] = _get_task_files(
suffix_match, suffix=f".{task_name}"
)
diff --git a/src/atomate2/abinit/sets/anaddb.py b/src/atomate2/abinit/sets/anaddb.py
new file mode 100644
index 0000000000..6cee40416e
--- /dev/null
+++ b/src/atomate2/abinit/sets/anaddb.py
@@ -0,0 +1,486 @@
+"""Module defining base ANADDB input set and generator."""
+
+from __future__ import annotations
+
+import copy
+import json
+import logging
+import os
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from abipy.abio.inputs import AnaddbInput
+from abipy.dfpt.ddb import DdbFile
+from monty.json import MontyEncoder, jsanitize
+from pymatgen.io.core import InputSet
+
+from atomate2.abinit.files import out_to_in
+from atomate2.abinit.sets.base import AbinitMixinInputGenerator, set_workdir
+from atomate2.abinit.utils.common import ANADDB_INPUT_FILE_NAME, INDATA_PREFIX
+
+if TYPE_CHECKING:
+ from collections.abc import Callable, Iterable
+ from pathlib import Path
+
+ from pymatgen.core.structure import Structure
+
+
+logger = logging.getLogger(__name__)
+
+__all__ = [
+ "AnaddbDfptDteInputGenerator",
+ "AnaddbInputGenerator",
+ "AnaddbInputSet",
+ "AnaddbPhbandsDOSInputGenerator",
+ "anaddbinp_dfpt_dte",
+ "anaddbinp_phbands_dos",
+]
+
+
+class AnaddbInputSet(InputSet):
+ """
+ A class to represent a set of ANADDB inputs.
+
+ Parameters
+ ----------
+ anaddb_input : AnaddbInput
+ An AnaddbInput object.
+ input_files : Iterable[tuple[str, str]] or None
+ A list of (source_path, dest_name) tuples for input files needed
+ for the calculation (e.g., out_DDB). Default is None.
+ link_files : bool
+ Whether to link files (True) or copy them (False). Default is True.
+ """
+
+ def __init__(
+ self,
+ anaddb_input: AnaddbInput,
+ input_files: Iterable[tuple[str, str]] | None = None,
+ link_files: bool = True,
+ ) -> None:
+ self.input_files = input_files
+ self.link_files = link_files
+ super().__init__(
+ inputs={
+ ANADDB_INPUT_FILE_NAME: anaddb_input,
+ "anaddb_input.json": json.dumps(
+ anaddb_input.as_dict(), cls=MontyEncoder
+ ),
+ }
+ )
+
+ def write_input(
+ self,
+ directory: str | Path,
+ make_dir: bool = True,
+ overwrite: bool = True,
+ zip_inputs: bool = False,
+ ) -> None:
+ """
+ Write ANADDB input files to a directory.
+
+ Parameters
+ ----------
+ directory : str or Path
+ Directory to write input files to.
+ make_dir : bool
+ Whether to create the directory if it does not exist. Default is True.
+ overwrite : bool
+ Whether to overwrite existing files. Default is True.
+ zip_inputs : bool
+ Whether to zip the input files. Default is False.
+ """
+ # Note: zipping may not be practical for ABINIT/ANADDB as the input set
+ # manages links to previous files and sets up indir, outdir, and tmpdir
+ self.inputs["anaddb_input.json"] = json.dumps(
+ jsanitize(self.anaddb_input.as_dict())
+ )
+ super().write_input(
+ directory=directory,
+ make_dir=make_dir,
+ overwrite=overwrite,
+ zip_inputs=zip_inputs,
+ )
+ del self.inputs["anaddb_input.json"]
+ indir, _outdir, _tmpdir = set_workdir(workdir=directory)
+
+ if self.input_files:
+ out_to_in(
+ out_files=self.input_files,
+ indir=indir.path,
+ link_files=self.link_files,
+ )
+
+ def validate(self) -> bool:
+ """
+ Validate the input set.
+
+ Checks that required input files exist and include a DDB file.
+
+ Returns
+ -------
+ bool
+ True if validation passes, False otherwise.
+ """
+ if not self.input_files:
+ return False
+ for _out_filepath, in_file in self.input_files:
+ if not os.path.isfile(_out_filepath) or in_file != "in_DDB":
+ return False
+ return True
+
+ @property
+ def anaddb_input(self) -> AnaddbInput:
+ """
+ Get the AnaddbInput object.
+
+ Returns
+ -------
+ AnaddbInput
+ The AnaddbInput object for this input set.
+ """
+ return self[ANADDB_INPUT_FILE_NAME]
+
+ def set_vars(self, *args, **kwargs) -> dict:
+ """
+ Set the values of ANADDB variables.
+
+ Sets ANADDB variables in the abipy AnaddbInput object. Variables can be
+ passed as a dictionary or as keyword arguments, or a combination of both.
+
+ Parameters
+ ----------
+ *args
+ Positional arguments, typically a dictionary of variable names and values.
+ **kwargs
+ Keyword arguments where keys are variable names and values are the
+ corresponding values to set.
+
+ Returns
+ -------
+ dict
+ Dictionary with the variables that have been added.
+ """
+ return self.anaddb_input.set_vars(*args, **kwargs)
+
+ def remove_vars(self, keys: Iterable[str] | str, strict: bool = True) -> dict:
+ """
+ Remove ANADDB variables from the input.
+
+ Removes the specified ANADDB variables from the abipy AnaddbInput object.
+
+ Parameters
+ ----------
+ keys : str or Iterable[str]
+ String or iterable of strings with the names of the ANADDB variables
+ to remove.
+ strict : bool
+ Whether to raise a KeyError if a variable to be removed is not present.
+ Default is True.
+
+ Returns
+ -------
+ dict
+ Dictionary with the variables that have been removed.
+ """
+ return self.anaddb_input.remove_vars(keys=keys, strict=strict)
+
+ def set_structure(self, structure: Structure) -> Structure:
+ """
+ Set the structure for this input set.
+
+ This forwards the structure setting to the abipy AnaddbInput object.
+
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object to set.
+
+ Returns
+ -------
+ Structure
+ The structure that was set.
+ """
+ return self.anaddb_input.set_structure(structure)
+
+ def deepcopy(self) -> AnaddbInputSet:
+ """
+ Create a deep copy of the input set.
+
+ Returns
+ -------
+ AnaddbInputSet
+ A deep copy of this input set.
+ """
+ return copy.deepcopy(self)
+
+
+@dataclass
+class AnaddbInputGenerator(AbinitMixinInputGenerator):
+ """
+ Generator for ANADDB input sets.
+
+ This class generates ANADDB input sets using a factory function and handles
+ dependencies on previous calculations (typically DDB files from DFPT runs).
+
+ Parameters
+ ----------
+ factory : Callable or None
+ Factory function to generate the AnaddbInput. Default is None.
+ calc_type : str
+ Short description of the calculation type. Default is "anaddb".
+ factory_kwargs : dict
+ Dictionary of additional keyword arguments passed to the factory function.
+ Default is an empty dict.
+ user_abinit_settings : dict
+ Dictionary to override any ANADDB variable after generation from the
+ factory function. Set a value to None to remove it from the input.
+ Default is an empty dict.
+ prev_outputs_deps : tuple or None
+ Defines files that need to be linked from previous calculations.
+ Format is a tuple where each element is "|"-separated run levels
+ followed by a colon and "|"-separated file extensions.
+ Example: ("MRGDDB:DDB",). Default is ("MRGDDB:DDB",).
+ """
+
+ factory: Callable | None = None
+ calc_type: str = "anaddb"
+ factory_kwargs: dict = field(default_factory=dict)
+ user_abinit_settings: dict = field(default_factory=dict)
+ prev_outputs_deps: tuple | None = field(default_factory=lambda: ("MRGDDB:DDB",))
+
+ def get_input_set(
+ self,
+ structure: Structure,
+ prev_outputs: str | tuple | list | Path | None = None,
+ ) -> AnaddbInputSet:
+ """
+ Generate an AnaddbInputSet object.
+
+ Assumes prev_outputs is a directory or list of directories. Each directory
+ should contain an abinit_input.json file with the AbinitInput object used
+ to execute ABINIT.
+
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object.
+ prev_outputs : str or Path or list or tuple or None
+ Directory or list/tuple of directories (as str or Path) needed as
+ dependencies for the AnaddbInputSet. Default is None.
+
+ Returns
+ -------
+ AnaddbInputSet
+ The generated AnaddbInputSet object.
+ """
+ prev_outputs = self.check_format_prev_dirs(prev_outputs)
+
+ input_files = []
+ if prev_outputs is not None and not self.prev_outputs_deps:
+ raise RuntimeError(
+ f"Previous outputs not allowed for {self.__class__.__name__}."
+ )
+ _irdvars, files = self.resolve_deps(
+ prev_outputs, self.prev_outputs_deps, check_runlevel=False
+ )
+ input_files.extend(files)
+ anaddb_input = self.get_anaddb_input(
+ structure=structure,
+ prev_outputs=prev_outputs,
+ input_files=input_files,
+ )
+
+ # Set the DDB file path for ANADDB to read
+ anaddb_input.set_vars({"ddb_filepath": f'"{INDATA_PREFIX}_DDB"'})
+
+ return AnaddbInputSet(
+ anaddb_input=anaddb_input,
+ input_files=input_files,
+ )
+
+ def get_anaddb_input(
+ self,
+ structure: Structure | None = None,
+ prev_outputs: list[str] | None = None,
+ abinit_settings: dict | None = None,
+ factory_kwargs: dict | None = None,
+ input_files: list | None = None,
+ ) -> AnaddbInput:
+ """
+ Generate the AnaddbInput for the input set.
+
+ Uses the defined factory function and additional parameters from user
+ and subclasses.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ Pymatgen Structure object. Default is None.
+ prev_outputs : list[str] or None
+ List of previous output directories. Default is None.
+ abinit_settings : dict or None
+ Dictionary with additional ANADDB settings to set. Default is None.
+ factory_kwargs : dict or None
+ Dictionary with additional factory keywords to set. Default is None.
+ input_files : list or None
+ List of input files. Default is None.
+
+ Returns
+ -------
+ AnaddbInput
+ The generated AnaddbInput object.
+ """
+ total_factory_kwargs = dict(self.factory_kwargs) if self.factory_kwargs else {}
+
+ if not self.prev_outputs_deps and prev_outputs:
+ msg = f"Previous outputs not allowed for {self.__class__.__name__} "
+ raise RuntimeError(msg)
+
+ if structure:
+ total_factory_kwargs["structure"] = structure
+ if factory_kwargs:
+ total_factory_kwargs.update(factory_kwargs)
+
+ generated_input = self.factory(**total_factory_kwargs)
+
+ if abinit_settings:
+ generated_input.set_vars(abinit_settings)
+ if self.user_abinit_settings:
+ generated_input.set_vars(self.user_abinit_settings)
+
+ return generated_input
+
+
+def anaddbinp_dfpt_dte(
+ structure: Structure, anaddb_kwargs: dict | None = None
+) -> AnaddbInput:
+ """
+ Generate ANADDB input to compute the static SHG tensor from DTE.
+
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object.
+ anaddb_kwargs : dict or None
+ Dictionary with additional ANADDB keywords to set. Default is None.
+
+ Returns
+ -------
+ AnaddbInput
+ The generated AnaddbInput object for DTE analysis.
+ """
+ return AnaddbInput.dfpt(structure=structure, dte=True, anaddb_kwargs=anaddb_kwargs)
+
+
+@dataclass
+class AnaddbDfptDteInputGenerator(AnaddbInputGenerator):
+ """
+ Generator for ANADDB inputs to compute the static SHG tensor.
+
+ This class generates ANADDB input files for post-processing DFPT calculations
+ to extract the static second harmonic generation (SHG) tensor from DTE data.
+
+ Parameters
+ ----------
+ factory : Callable
+ Callable to generate the AnaddbInput for DTE DFPT. Default is
+ anaddbinp_dfpt_dte.
+ """
+
+ factory: Callable = anaddbinp_dfpt_dte
+
+
+def anaddbinp_phbands_dos(
+ structure: Structure,
+ **kwargs,
+) -> AnaddbInput:
+ """
+ Generate ANADDB input for phonon band structure and DOS calculations.
+
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object.
+ **kwargs
+ Additional keyword arguments passed to AnaddbInput.phbands_and_dos.
+
+ Returns
+ -------
+ AnaddbInput
+ The generated AnaddbInput object for phonon bands and DOS.
+ """
+ return AnaddbInput.phbands_and_dos(structure=structure, **kwargs)
+
+
+@dataclass
+class AnaddbPhbandsDOSInputGenerator(AnaddbInputGenerator):
+ """
+ Generator for ANADDB inputs for phonon band structure and DOS calculations.
+
+ This class generates ANADDB input files for computing phonon band structures
+ and density of states (DOS) from DFPT calculations.
+
+ Parameters
+ ----------
+ factory : Callable
+ Callable to generate the AnaddbInput for phonon bands and DOS. Default is
+ anaddbinp_phbands_dos.
+ factory_kwargs : dict
+ Dictionary with factory keywords. Default includes {"nqsmall": 15}.
+ """
+
+ factory: Callable = anaddbinp_phbands_dos
+ factory_kwargs: dict = field(default_factory=lambda: {"nqsmall": 15})
+
+ def get_anaddb_input(
+ self,
+ structure: Structure | None = None,
+ prev_outputs: list[str] | None = None,
+ abinit_settings: dict | None = None,
+ factory_kwargs: dict | None = None,
+ input_files: list | None = None,
+ ) -> AnaddbInput:
+ """
+ Generate AnaddbInput, determining ngqpt from the DFPT DDB file.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ Pymatgen Structure object. Default is None.
+ prev_outputs : list[str] or None
+ List of previous output directories. Default is None.
+ abinit_settings : dict or None
+ Dictionary with additional ANADDB settings. Default is None.
+ factory_kwargs : dict or None
+ Dictionary with additional factory keywords. Default is None.
+ input_files : list or None
+ List of input files. Default is None.
+
+ Returns
+ -------
+ AnaddbInput
+ The generated AnaddbInput object with ngqpt automatically determined
+ from the DDB file if not explicitly provided.
+ """
+ factory_kwargs = factory_kwargs or {}
+
+ if "ngqpt" not in factory_kwargs and "ngqpt" not in self.factory_kwargs:
+ # Resolve dependencies to access the DDB file
+ _irdvars, _files = self.resolve_deps(
+ prev_outputs, self.prev_outputs_deps, check_runlevel=False
+ )
+ for infile in input_files:
+ if infile[0].endswith("_DDB"):
+ ddb = DdbFile(infile[0])
+ factory_kwargs["ngqpt"] = ddb.guessed_ngqpt
+ break
+ else:
+ raise RuntimeError("Could not determine the DDB file to read ngqpt")
+
+ return super().get_anaddb_input(
+ structure=structure,
+ prev_outputs=prev_outputs,
+ abinit_settings=abinit_settings,
+ factory_kwargs=factory_kwargs,
+ )
diff --git a/src/atomate2/abinit/sets/base.py b/src/atomate2/abinit/sets/base.py
index 00fb05afec..f256af916e 100644
--- a/src/atomate2/abinit/sets/base.py
+++ b/src/atomate2/abinit/sets/base.py
@@ -1,4 +1,4 @@
-"""Module defining base abinit input set and generator."""
+"""Module defining base ABINIT input set and generator."""
from __future__ import annotations
@@ -37,6 +37,7 @@
InitializationError,
get_final_structure,
)
+from atomate2.utils.path import strip_hostname
if TYPE_CHECKING:
from collections.abc import Callable, Iterable, Sequence
@@ -46,26 +47,274 @@
logger = logging.getLogger(__name__)
+__all__ = [
+ "AbinitInputGenerator",
+ "AbinitInputSet",
+ "AbinitMixinInputGenerator",
+ "as_pseudo_table",
+ "get_ksampling",
+ "set_workdir",
+]
+
+
+@dataclass
+class AbinitMixinInputGenerator(InputGenerator):
+ """
+ Base class to generate input sets for ABINIT and related utilities.
+
+ Attributes
+ ----------
+ calc_type : str
+ A short description of the calculation type.
+ prev_outputs_deps : str or tuple or None
+ Defines the files that need to be linked from previous calculations.
+ The format is a tuple where each element is a list of "|" separated
+ run levels (as defined in the AbinitInput object) followed by a colon
+ and a list of "|" separated extensions of files that need to be linked.
+ The run level defines the type of calculations from which the file can
+ be linked. An example is (f"{NSCF}:WFK",).
+ """
+
+ calc_type: str
+ prev_outputs_deps: str | tuple | None
+
+ @staticmethod
+ def check_format_prev_dirs(
+ prev_dirs: str | tuple | list | Path | None,
+ ) -> list[str] | None:
+ """
+ Check and format previous directories for restart or dependency.
+
+ Converts various input formats (string, Path, list, tuple) into a
+ standardized list of directory paths as strings.
+
+ Parameters
+ ----------
+ prev_dirs : str or tuple or list or Path or None
+ Previous directory/directories in various formats. Can be a single
+ path (str or Path) or a collection of paths (list or tuple).
+
+ Returns
+ -------
+ list[str] or None
+ List of directory paths as strings, or None if input is None.
+ """
+ if prev_dirs is None:
+ return None
+ if isinstance(prev_dirs, str | Path):
+ return [str(prev_dirs)]
+ return [str(prev_dir) for prev_dir in prev_dirs]
+
+ def resolve_deps(
+ self, prev_dirs: list[str], deps: tuple[str, ...], check_runlevel: bool = True
+ ) -> tuple[dict[str, int], list[tuple[str, str]]]:
+ """
+ Resolve dependencies from previous calculations.
+
+ Links required files from previous calculations by determining which
+ files match the specified run levels and extensions.
+
+ Parameters
+ ----------
+ prev_dirs : list[str]
+ List of previous calculation directories.
+ deps : tuple[str, ...]
+ Tuple of dependency specifications. Each element is a string in the
+ format "runlevel1|runlevel2:ext1|ext2" defining compatible run levels
+ and file extensions.
+ check_runlevel : bool
+ Whether to check if the previous calculation's run level matches the
+ dependency specification. Default is True.
+
+ Returns
+ -------
+ tuple[dict[str, int], list[tuple[str, str]]]
+ A tuple containing:
+ - Dictionary mapping ird variable names to their values
+ - List of (output_filepath, input_filename) tuples for files to link
+ """
+ input_files = []
+ deps_irdvars = {}
+ for prev_dir in prev_dirs:
+ abinit_input = None
+ if check_runlevel:
+ abinit_input = load_abinit_input(prev_dir)
+ for dep in deps:
+ runlevel = set(dep.split(":")[0].split("|"))
+ exts = list(dep.split(":")[1].split("|"))
+ if not check_runlevel or (
+ abinit_input and runlevel.intersection(abinit_input.runlevel)
+ ):
+ irdvars, inp_files = self.resolve_dep_exts(
+ prev_dir=prev_dir, exts=exts
+ )
+ input_files.extend(inp_files)
+ deps_irdvars.update(irdvars)
+ return deps_irdvars, input_files
+
+ @staticmethod
+ def _get_in_file_name(out_filepath: str) -> str:
+ """
+ Convert an output file path to its corresponding input file name.
+
+ Replaces the output file prefix with the input file prefix to generate
+ the appropriate input file name for linking.
+
+ Parameters
+ ----------
+ out_filepath : str
+ Path to the output file.
+
+ Returns
+ -------
+ str
+ The input file name (basename only) with the appropriate prefix.
+ """
+ in_file = os.path.basename(out_filepath)
+ in_file = in_file.replace(OUTDATAFILE_PREFIX, INDATAFILE_PREFIX, 1)
+
+ return os.path.basename(in_file)
+
+ @staticmethod
+ def resolve_dep_exts(
+ prev_dir: str, exts: list[str]
+ ) -> tuple[dict[str, int], list[tuple[str, str]]]:
+ """
+ Resolve dependency files for specified extensions from a previous calculation.
+
+ Searches for required output files in a previous calculation directory and
+ determines the appropriate input file mappings and ird variables needed to
+ link them.
+
+ Parameters
+ ----------
+ prev_dir : str
+ Path to the previous calculation directory.
+ exts : list[str]
+ List of file extensions to search for, in priority order (e.g.,
+ ["WFK", "DEN"]). The first matching extension found will be used.
+
+ Returns
+ -------
+ tuple[dict[str, int], list[tuple[str, str]]]
+ A tuple containing:
+ - Dictionary mapping ird variable names to their values
+ - List of (output_filepath, input_filename) tuples for files to link
+
+ Raises
+ ------
+ InitializationError
+ If none of the specified extensions can be found in the previous
+ calculation directory.
+ """
+ prev_dir = strip_hostname(prev_dir) # TODO: to FileCLient?
+ prev_outdir = Directory(os.path.join(prev_dir, OUTDIR_NAME))
+ inp_files = []
+
+ # Currently, a single previous job maps to one dependency, unless
+ # "restart_from_deps" or "prev_outputs_deps" are tuples of multiple items.
+ # However, these are currently tuples of ONE item (except for DDE, DTE,
+ # and Phonons), which can have multiple
+ # run_levels and extensions. If a previous job's run_level matches any of the
+ # specified run_levels, the first matching extension in its output files is
+ # used (e.g., WFK, then DEN if WFK is missing).
+ #
+ # Example: ("scf|relax|md:WFK|DEN",) means:
+ # - If the previous job is scf/relax/md, its outputs are considered.
+ # - WFK is prioritized; if missing, DEN is used.
+ #
+ # In light of this behavior, the use of break makes sense right now
+ for ext in exts:
+ # TODO: how to check that we have the files we need ?
+ # Should we raise if don't find at least one file for a given extension ?
+ if ext in ("1WF", "1DEN", "DDK"):
+ # Special treatment for 1WF and 1DEN files
+ if ext in ["1WF", "DDK"]:
+ files = prev_outdir.find_1wf_files()
+ elif ext == "1DEN":
+ files = prev_outdir.find_1den_files()
+ else:
+ raise RuntimeError("Should not occur.")
+ if files is not None:
+ inp_files = [
+ (f.path, AbinitMixinInputGenerator._get_in_file_name(f.path))
+ for f in files
+ ]
+ irdvars = irdvars_for_ext(ext)
+ break
+ elif ext == "DEN":
+ # Special treatment for DEN files
+ # In case of relaxations or MD, there may be several TIM?_DEN files
+ # First look for the standard out_DEN file.
+ # If not found, look for the last TIM?_DEN file.
+ out_den = prev_outdir.path_in(f"{OUTDATAFILE_PREFIX}_DEN")
+ if os.path.exists(out_den):
+ irdvars = irdvars_for_ext("DEN")
+ inp_files.append(
+ (out_den, AbinitMixinInputGenerator._get_in_file_name(out_den))
+ )
+ break
+ last_timden = prev_outdir.find_last_timden_file()
+ if last_timden is not None:
+ if last_timden.path.endswith(".nc"):
+ in_file_name = f"{INDATAFILE_PREFIX}_DEN.nc"
+ else:
+ in_file_name = f"{INDATAFILE_PREFIX}_DEN"
+ inp_files.append((last_timden.path, in_file_name))
+ irdvars = irdvars_for_ext("DEN")
+ break
+ else:
+ out_file = prev_outdir.has_abiext(ext)
+ irdvars = irdvars_for_ext(ext)
+ if out_file:
+ inp_files.append(
+ (
+ out_file,
+ AbinitMixinInputGenerator._get_in_file_name(out_file),
+ )
+ )
+ break
+ else:
+ msg = f"Cannot find {' or '.join(exts)} file to restart from."
+ logger.error(msg)
+ raise InitializationError(msg)
+ return irdvars, inp_files
+
class AbinitInputSet(InputSet):
"""
- A class to represent a set of Abinit inputs.
+ A class to represent a set of ABINIT inputs.
- Parameters
+ Attributes
----------
- abinit_input
- An AbinitInput object.
- input_files
- A list of input files needed for the calculation. The corresponding
- file reading variables (ird***) should be present in the abinit_input.
+ input_files : list[tuple[str, str]] or None
+ List of input files needed for the calculation. Each tuple contains
+ (output_filepath, input_filename). The corresponding file reading
+ variables (ird***) should be present in the abinit_input.
+ link_files : bool
+ Whether to create symbolic links for input files. Default is True.
"""
def __init__(
self,
abinit_input: AbinitInput,
- input_files: Iterable[tuple[str, str]] | None = None,
+ input_files: list[tuple[str, str]] | None = None,
link_files: bool = True,
) -> None:
+ """
+ Initialize an AbinitInputSet.
+
+ Parameters
+ ----------
+ abinit_input : AbinitInput
+ An AbinitInput object containing the calculation parameters.
+ input_files : list[tuple[str, str]] or None
+ List of (output_filepath, input_filename) tuples for files to link.
+ Default is None.
+ link_files : bool
+ Whether to create symbolic links for the input files.
+ Default is True.
+ """
self.input_files = input_files
self.link_files = link_files
super().__init__(
@@ -84,10 +333,33 @@ def write_input(
overwrite: bool = True,
zip_inputs: bool = False,
) -> None:
- """Write Abinit input files to a directory."""
- # TODO: do we allow zipping ? not sure if it really makes sense for abinit as
- # the abinit input set also sets up links to previous files, sets up the
- # indir, outdir and tmpdir, ...
+ """
+ Write ABINIT input files to a directory.
+
+ Creates the necessary directory structure (indir, outdir, tmpdir) and
+ writes input files, optionally creating symbolic links to files from
+ previous calculations.
+
+ Parameters
+ ----------
+ directory : str or Path
+ The directory to write the input files to.
+ make_dir : bool
+ Whether to create the directory if it does not exist.
+ Default is True.
+ overwrite : bool
+ Whether to overwrite existing files. Default is True.
+ zip_inputs : bool
+ Whether to zip the input files. Default is False.
+
+ Notes
+ -----
+ The zip_inputs functionality may not be fully compatible with ABINIT
+ workflows as the input set creates symbolic links to previous calculation
+ files and sets up specific directory structures (indir, outdir, tmpdir).
+ """
+ # TODO: Verify whether zip_inputs should be supported given that ABINIT
+ # input sets create symbolic links and directory structures
self.inputs["abinit_input.json"] = json.dumps(
jsanitize(self.abinit_input.as_dict())
)
@@ -98,7 +370,7 @@ def write_input(
zip_inputs=zip_inputs,
)
del self.inputs["abinit_input.json"]
- indir, _outdir, _tmpdir = self.set_workdir(workdir=directory)
+ indir, _outdir, _tmpdir = set_workdir(workdir=directory)
if self.input_files:
out_to_in(
@@ -108,10 +380,17 @@ def write_input(
)
def validate(self) -> bool:
- """Validate the input set.
+ """
+ Validate the input set.
+
+ Checks that all files in the input directory have their corresponding
+ ird variables properly set in the ABINIT input.
- Check that all files in the input directory
- have their corresponding ird variables.
+ Returns
+ -------
+ bool
+ True if all input files have valid ird variable configurations,
+ False otherwise.
"""
if not self.input_files:
return True
@@ -120,109 +399,140 @@ def validate(self) -> bool:
if ext is None:
return False
irdvars = irdvars_for_ext(ext)
+ # Need to consider irdddk to read 1WF files
+ if ext == "1WF":
+ irdvars["irdddk"] = 1
for irdvar, irdval in irdvars.items():
- if irdvar not in self.abinit_input:
- return False
- if self.abinit_input[irdvar] != irdval:
- return False
+ if irdvar in self.abinit_input and self.abinit_input[irdvar] == irdval:
+ break
+ else:
+ return False
return True
@property
def abinit_input(self) -> AbinitInput:
- """Get the AbinitInput object."""
- return self[INPUT_FILE_NAME]
-
- @staticmethod
- def set_workdir(workdir: Path | str) -> tuple[Directory, Directory, Directory]:
- """Set up the working directory.
-
- This also sets up and creates standard input, output and temporary directories.
"""
- workdir = os.path.abspath(workdir)
+ Get the AbinitInput object.
- # Directories with input|output|temporary data.
- indir = Directory(os.path.join(workdir, INDIR_NAME))
- outdir = Directory(os.path.join(workdir, OUTDIR_NAME))
- tmpdir = Directory(os.path.join(workdir, TMPDIR_NAME))
-
- # Create dirs for input, output and tmp data.
- indir.makedirs()
- outdir.makedirs()
- tmpdir.makedirs()
-
- return indir, outdir, tmpdir
+ Returns
+ -------
+ AbinitInput
+ The ABINIT input object containing calculation parameters.
+ """
+ return self[INPUT_FILE_NAME]
def set_vars(self, *args, **kwargs) -> dict:
- """Set the values of abinit variables.
+ """
+ Set the values of ABINIT variables.
- This sets the abinit variables in the abipy AbinitInput object.
+ Sets ABINIT variables in the AbinitInput object. Variables can be
+ passed as a dictionary or as keyword arguments, or a combination
+ of both.
- One can pass a dictionary mapping the abinit variables to their values or
- the abinit variables as keyword arguments. A combination of the two
- options is also allowed.
+ Parameters
+ ----------
+ *args
+ Dictionary mapping ABINIT variable names to their values.
+ **kwargs
+ ABINIT variables and their values as keyword arguments.
Returns
-------
dict
- dictionary with the variables that have been added.
+ Dictionary with the variables that have been added.
"""
return self.abinit_input.set_vars(*args, **kwargs)
def remove_vars(self, keys: Iterable[str] | str, strict: bool = True) -> dict:
- """Remove the abinit variables listed in keys.
+ """
+ Remove ABINIT variables from the input.
- This removes the abinit variables from the abipy AbinitInput object.
+ Removes the specified ABINIT variables from the AbinitInput object.
Parameters
----------
- keys
- string or list of strings with the names of the abinit variables
- to be removed.
- strict
- whether to raise a KeyError if one of the abinit variables to be
- removed is not present.
+ keys : Iterable[str] or str
+ String or iterable of strings with the names of the ABINIT
+ variables to be removed.
+ strict : bool
+ Whether to raise a KeyError if one of the ABINIT variables
+ to be removed is not present. Default is True.
Returns
-------
dict
- dictionary with the variables that have been removed.
+ Dictionary with the variables that have been removed.
"""
return self.abinit_input.remove_vars(keys=keys, strict=strict)
def runlevel(self) -> set[str]:
- """Get the set of strings defining the calculation type."""
+ """
+ Get the set of strings defining the calculation type.
+
+ Returns
+ -------
+ set[str]
+ Set of run level strings (e.g., {'scf'}, {'nscf'}, {'relax'}).
+ """
return self.abinit_input.runlevel
def set_structure(self, structure: Any) -> Structure:
- """Set the structure for this input set.
+ """
+ Set the structure for this input set.
+
+ Forwards the structure setting to the AbinitInput object.
+
+ Parameters
+ ----------
+ structure : Any
+ A pymatgen Structure object or compatible structure representation.
- This basically forwards the setting of the structure to the abipy
- AbinitInput object.
+ Returns
+ -------
+ Structure
+ The structure that was set.
"""
return self.abinit_input.set_structure(structure)
def deepcopy(self) -> AbinitInputSet:
- """Deep copy of the input set."""
+ """
+ Create a deep copy of the input set.
+
+ Returns
+ -------
+ AbinitInputSet
+ A deep copy of this AbinitInputSet object.
+ """
return copy.deepcopy(self)
def as_pseudo_table(pseudos: str | Sequence[Pseudo]) -> PseudoTable:
- """Get the pseudos as a PseudoTable object.
+ """
+ Get pseudopotentials as a PseudoTable object.
+
+ Converts various pseudopotential input formats into a standardized
+ PseudoTable object.
Parameters
----------
- pseudos
- Pseudopotentials as a list of pseudopotentials files, a single
- pseudopotential file, a string representing a pseudo repository.
+ pseudos : str or Sequence[Pseudo]
+ Pseudopotentials specified as:
+ - A single pseudopotential file path (str)
+ - A string in format "repository:table" (e.g., "ONCVPSP-PBE:standard")
+ - A sequence of Pseudo objects
Returns
-------
PseudoTable
Table of pseudopotentials.
+
+ Raises
+ ------
+ RuntimeError
+ If the specified pseudo repository is not installed.
"""
- # get the PseudoTable from the PseudoRepo
if isinstance(pseudos, str):
- # in case a single path to a pseudopotential file has been passed
+ # In case a single path to a pseudopotential file has been passed
if os.path.isfile(pseudos):
return PseudoTable(pseudos)
pseudo_repo_name, table_name = pseudos.rsplit(":", 1)
@@ -239,97 +549,119 @@ def as_pseudo_table(pseudos: str | Sequence[Pseudo]) -> PseudoTable:
@dataclass
-class AbinitInputGenerator(InputGenerator):
+class AbinitInputGenerator(AbinitMixinInputGenerator):
"""
- A class to generate Abinit input sets.
+ A class to generate ABINIT input sets.
- Parameters
+ Attributes
----------
- factory
+ factory : Callable or None
A callable that generates an AbinitInput or MultiDataset object.
- calc_type
- A short description of the calculation type
- pseudos
+ Default is None.
+ calc_type : str
+ A short description of the calculation type.
+ Default is "abinit_calculation".
+ pseudos : str or list[str] or PseudoTable or None
Define the pseudopotentials that should be used for the calculation.
Can be an instance of a PseudoTable, a list of strings with the paths of
- the pseudopotential files or a string with the name of a PseudoDojo table
- (https://github.com/PseudoDojo/), followed by the accuracy of the pseudos
+ the pseudopotential files, or a string with the name of a PseudoDojo table
+ (https://github.com/PseudoDojo/) followed by the accuracy of the pseudos
in that table, separated by a colon. This requires that the PseudoTable
is installed in the system.
Set to None if no pseudopotentials should be set, as coming from a previous
AbinitInput.
- factory_kwargs
+ Default is "ONCVPSP-PBE-SR-PDv0.4:standard".
+ factory_kwargs : dict
A dictionary to customize the values for the arguments of the factory
- function.
- user_abinit_settings
- A dictionary that allows to set any Abinit variable in the AbinitInput
+ function. Default is an empty dict.
+ user_abinit_settings : dict
+ A dictionary that allows to set any ABINIT variable in the AbinitInput
after it has been generated from the factory function. This will override
any value or default previously set. Set a value to None to remove it
- from the input.
- user_kpoints_settings
- Allow user to override kpoints setting by supplying a dict. E.g.,
+ from the input. Default is an empty dict.
+ user_kpoints_settings : dict or KSampling
+ Allow user to override k-points setting by supplying a dict. E.g.,
``{"reciprocal_density": 1000}``. User can also supply a KSampling object.
- restart_from_deps:
- Defines the files that needs to be linked from previous calculations in
+ Default is an empty dict.
+ restart_from_deps : tuple or None
+ Defines the files that need to be linked from previous calculations in
case of restart. The format is a tuple where each element is a list of
"|" separated run levels (as defined in the AbinitInput object) followed
- by a colon and a list of "|" list of extensions of files that needs to
- be linked. The runlevel defines the type of calculations from which the
+ by a colon and a list of "|" separated extensions of files that need to
+ be linked. The run level defines the type of calculations from which the
file can be linked. An example is (f"{NSCF}:WFK",).
- prev_outputs_deps
- Defines the files that needs to be linked from previous calculations and
+ Default is None.
+ prev_outputs_deps : tuple or None
+ Defines the files that need to be linked from previous calculations and
are required for the execution of the current calculation.
- The format is a tuple where each element is a list of "|" separated
+ The format is a tuple where each element is a list of "|" separated
run levels (as defined in the AbinitInput object) followed by a colon and
- a list of "|" list of extensions of files that needs to be linked.
- The runlevel defines the type of calculations from which the file can
+ a list of "|" separated extensions of files that need to be linked.
+ The run level defines the type of calculations from which the file can
be linked. An example is (f"{NSCF}:WFK",).
- factory_prev_inputs_kwargs
- A dictionary defining the source of the of one or more previous
- AbinitInput in case they are required by a factory to build a new
- AbinitInput. The key should match the name of the argument of the factory
- function and the value should be a tuple with the runlevels of the
- compatible types of AbinitInput that can be used.
- force_gamma
- Force gamma centered kpoint generation.
- symprec
+ Default is None.
+ factory_prev_inputs_kwargs : dict or None
+ A dictionary defining the source of one or more previous AbinitInput
+ objects in case they are required by a factory to build a new AbinitInput.
+ The key should match the name of the argument of the factory function
+ and the value should be a tuple with the run levels of the compatible
+ types of AbinitInput that can be used.
+ Default is None.
+ force_gamma : bool
+ Force gamma centered k-point generation. Default is True.
+ symprec : float
Tolerance for symmetry finding, used for line mode band structure k-points.
+ Default is SETTINGS.SYMPREC.
"""
- factory: Callable
+ factory: Callable | None = None
calc_type: str = "abinit_calculation"
pseudos: str | list[str] | PseudoTable | None = "ONCVPSP-PBE-SR-PDv0.4:standard"
factory_kwargs: dict = field(default_factory=dict)
user_abinit_settings: dict = field(default_factory=dict)
user_kpoints_settings: dict | KSampling = field(default_factory=dict)
- restart_from_deps: str | tuple | None = None
- prev_outputs_deps: str | tuple | None = None
+ restart_from_deps: tuple | None = None
+ prev_outputs_deps: tuple | None = None
factory_prev_inputs_kwargs: dict | None = None
force_gamma: bool = True
symprec: float = SETTINGS.SYMPREC
def get_input_set(
self,
- structure: Structure = None,
+ structure: Structure | None = None,
restart_from: str | tuple | list | Path | None = None,
prev_outputs: str | tuple | list | Path | None = None,
) -> AbinitInputSet:
- """Generate an AbinitInputSet object.
+ """
+ Generate an AbinitInputSet object.
- Here we assume that restart_from is a directory and prev_outputs is
- a list of directories. We also assume there is an abinit_input.json file
- in each of these directories containing the AbinitInput object used to
- execute abinit.
+ This method creates an ABINIT input set either from a structure or by
+ restarting from a previous calculation. It handles dependency resolution
+ and links required files from previous calculations.
Parameters
----------
- structure : Structure
- Pymatgen Structure object.
- restart_from : str or Path or list or tuple
- Directory or list/tuple of 1 directory to restart from.
- prev_outputs : str or Path or list or tuple
+ structure : Structure or None
+ Pymatgen Structure object. Required if not restarting from a
+ previous calculation. Default is None.
+ restart_from : str or Path or list or tuple or None
+ Directory or list/tuple of 1 directory to restart from. If provided,
+ the structure and input from this calculation will be used.
+ Default is None.
+ prev_outputs : str or Path or list or tuple or None
Directory or list/tuple of directories needed as dependencies for the
- AbinitInputSet generated.
+ AbinitInputSet generated. Files from these directories will be linked
+ as required by prev_outputs_deps. Default is None.
+
+ Returns
+ -------
+ AbinitInputSet
+ An ABINIT input set ready to be written and executed.
+
+ Notes
+ -----
+ This method assumes there is an abinit_input.json file in each directory
+ containing the AbinitInput object used to execute ABINIT.
"""
# Get the pseudos as a PseudoTable
pseudos = as_pseudo_table(self.pseudos) if self.pseudos else None
@@ -340,12 +672,12 @@ def get_input_set(
all_irdvars = {}
input_files = []
if restart_from is not None:
- # Use the previous abinit input
+ # Use the previous ABINIT input
abinit_input = load_abinit_input(restart_from[0])
- # Update with the abinit input with the final structure
+ # Update the ABINIT input with the final structure from restart
structure = get_final_structure(restart_from[0])
abinit_input.set_structure(structure=structure)
- # Files for restart (e.g. continue a not yet converged
+ # Files for restart (e.g., continue a not yet converged
# scf/nscf/relax calculation)
irdvars, files = self.resolve_deps(
restart_from, deps=self.restart_from_deps
@@ -362,17 +694,17 @@ def get_input_set(
pseudos=pseudos,
prev_outputs=prev_outputs,
)
- # Always reset the ird variables.
+ # Reset ird variables to avoid conflicts with previously set values
abinit_input.pop_irdvars()
- # Files that are dependencies (e.g. band structure calculations
- # need the density).
+ # Files that are dependencies (e.g., band structure calculations
+ # need the density)
if prev_outputs:
irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps)
all_irdvars.update(irdvars)
input_files.extend(files)
- # Set ird variables and extra variables.
+ # Set ird variables for file dependencies and user-specified settings
abinit_input.set_vars(all_irdvars)
abinit_input.set_vars(self.user_abinit_settings)
@@ -380,63 +712,54 @@ def get_input_set(
abinit_input["outdata_prefix"] = (f'"{OUTDATA_PREFIX}"',)
abinit_input["tmpdata_prefix"] = (f'"{TMPDATA_PREFIX}"',)
- # TODO: where/how do we set up/pass down link_files ?
+ # Note: link_files is currently hardcoded to True. Consider making this
+ # configurable through the generator or input set parameters.
return AbinitInputSet(
abinit_input=abinit_input,
input_files=input_files,
link_files=True,
)
- @staticmethod
- def check_format_prev_dirs(
- prev_dirs: str | tuple | list | Path | None,
- ) -> list[str] | None:
- """Check and format the prev_dirs (restart or dependency)."""
- if prev_dirs is None:
- return None
- if isinstance(prev_dirs, str | Path):
- return [str(prev_dirs)]
- return [str(prev_dir) for prev_dir in prev_dirs]
-
- def resolve_deps(
- self, prev_dirs: list[str], deps: str | tuple, check_runlevel: bool = True
- ) -> tuple[dict, list]:
- """Resolve dependencies.
-
- This method assumes that prev_dirs is in the correct format, i.e.
- a list of directories as str or Path.
- """
- input_files = []
- deps_irdvars = {}
- for prev_dir in prev_dirs:
- if check_runlevel:
- abinit_input = load_abinit_input(prev_dir)
- for dep in deps:
- runlevel = set(dep.split(":")[0].split("|"))
- exts = list(dep.split(":")[1].split("|"))
- if not check_runlevel or runlevel.intersection(abinit_input.runlevel):
- irdvars, inp_files = self.resolve_dep_exts(
- prev_dir=prev_dir, exts=exts
- )
- input_files.extend(inp_files)
- deps_irdvars.update(irdvars)
-
- return deps_irdvars, input_files
-
def resolve_prev_inputs(
- self, prev_dirs: list[str], prev_inputs_kwargs: dict
+ self, prev_dirs: list[str], prev_inputs_kwargs: dict[str, Any]
) -> dict[str, AbinitInput]:
"""
- Find suitable abinit inputs from the previous outputs.
+ Find suitable ABINIT inputs from previous calculation outputs.
- Also retrieves the final structure from the previous outputs
- and replace it in the selected abinit input.
+ Retrieves ABINIT inputs from previous calculations that match the
+ specified run levels. Also updates each input with the final structure
+ from its corresponding calculation.
+
+ Parameters
+ ----------
+ prev_dirs : list[str]
+ List of previous calculation directories as strings.
+ prev_inputs_kwargs : dict[str, Any]
+ Dictionary where keys are factory argument names and values are
+ sets of compatible run levels for matching previous inputs.
- This method assumes that prev_dirs is in the correct format, i.e.
+ Returns
+ -------
+ dict[str, AbinitInput]
+ Dictionary mapping factory argument names to their corresponding
+ AbinitInput objects from previous calculations.
+
+ Raises
+ ------
+ RuntimeError
+ If multiple previous inputs match the requirements for a single
+ factory argument, or if the number of found inputs does not match
+ the number of required inputs.
+
+ Notes
+ -----
+ This method assumes that prev_dirs is in the correct format, i.e.,
a list of directories as str or Path.
"""
abinit_inputs = {}
- for prev_dir in prev_dirs:
+ for prev_d in prev_dirs:
+ # Note: Consider using FileClient for remote file handling
+ prev_dir = strip_hostname(prev_d)
abinit_input = load_abinit_input(prev_dir)
for var_name, run_levels in prev_inputs_kwargs.items():
if abinit_input.runlevel and abinit_input.runlevel.intersection(
@@ -456,81 +779,11 @@ def resolve_prev_inputs(
n_required = len(self.factory_prev_inputs_kwargs)
if n_found != n_required:
raise RuntimeError(
- f"Should have exactly {n_found} previous output. Found {n_required}"
+ f"Should have exactly {n_required} previous output. Found {n_found}"
)
return abinit_inputs
- @staticmethod
- def _get_in_file_name(out_filepath: str) -> str:
- in_file = os.path.basename(out_filepath)
- in_file = in_file.replace(OUTDATAFILE_PREFIX, INDATAFILE_PREFIX, 1)
-
- return os.path.basename(in_file).replace("WFQ", "WFK", 1)
-
- @staticmethod
- def resolve_dep_exts(prev_dir: str, exts: list[str]) -> tuple:
- """Return irdvars and corresponding file for a given dependency.
-
- This method assumes that prev_dir is in the correct format,
- i.e. a directory as a str or Path.
- """
- prev_outdir = Directory(os.path.join(prev_dir, OUTDIR_NAME))
- inp_files = []
-
- for ext in exts:
- # TODO: how to check that we have the files we need ?
- # Should we raise if don't find at least one file for a given extension ?
- if ext in ("1WF", "1DEN"):
- # Special treatment for 1WF and 1DEN files
- if ext == "1WF":
- files = prev_outdir.find_1wf_files()
- elif ext == "1DEN":
- files = prev_outdir.find_1den_files()
- else:
- raise RuntimeError("Should not occur.")
- if files is not None:
- inp_files = [
- (f.path, AbinitInputGenerator._get_in_file_name(f.path))
- for f in files
- ]
- irdvars = irdvars_for_ext(ext)
- break
- elif ext == "DEN":
- # Special treatment for DEN files
- # In case of relaxations or MD, there may be several TIM?_DEN files
- # First look for the standard out_DEN file.
- # If not found, look for the last TIM?_DEN file.
- out_den = prev_outdir.path_in(f"{OUTDATAFILE_PREFIX}_DEN")
- if os.path.exists(out_den):
- irdvars = irdvars_for_ext("DEN")
- inp_files.append(
- (out_den, AbinitInputGenerator._get_in_file_name(out_den))
- )
- break
- last_timden = prev_outdir.find_last_timden_file()
- if last_timden is not None:
- if last_timden.path.endswith(".nc"):
- in_file_name = f"{INDATAFILE_PREFIX}_DEN.nc"
- else:
- in_file_name = f"{INDATAFILE_PREFIX}_DEN"
- inp_files.append((last_timden.path, in_file_name))
- irdvars = irdvars_for_ext("DEN")
- break
- else:
- out_file = prev_outdir.has_abiext(ext)
- irdvars = irdvars_for_ext(ext)
- if out_file:
- inp_files.append(
- (out_file, AbinitInputGenerator._get_in_file_name(out_file))
- )
- break
- else:
- msg = f"Cannot find {' or '.join(exts)} file to restart from."
- logger.error(msg)
- raise InitializationError(msg)
- return irdvars, inp_files
-
def get_abinit_input(
self,
structure: Structure | None = None,
@@ -541,33 +794,35 @@ def get_abinit_input(
kpoints_settings: dict | KSampling | None = None,
input_index: int | None = None,
) -> AbinitInput:
- """Generate the AbinitInput for the input set.
+ """
+ Generate an AbinitInput for the input set.
Uses the defined factory function and additional parameters from user
- and subclasses.
+ settings and subclasses to construct a complete ABINIT input.
Parameters
----------
- structure
- A structure.
- pseudos
- A pseudopotential table.
- prev_outputs
- A list of previous output directories.
- abinit_settings
- A dictionary with additional abinit keywords to set.
- factory_kwargs
- A dictionary with additional factory keywords to set.
- kpoints_settings
+ structure : Structure or None
+ A pymatgen Structure object. Default is None.
+ pseudos : PseudoTable or None
+ A pseudopotential table. Default is None.
+ prev_outputs : list[str] or None
+ A list of previous output directories. Default is None.
+ abinit_settings : dict or None
+ A dictionary with additional ABINIT keywords to set. Default is None.
+ factory_kwargs : dict or None
+ A dictionary with additional factory keywords to set. Default is None.
+ kpoints_settings : dict or KSampling or None
A dictionary or a KSampling object with additional settings
- for the k-points.
- input_index
+ for the k-points. Default is None.
+ input_index : int or None
The index to be used to select the AbinitInput in case a factory
- returns a MultiDataset.
+ returns a MultiDataset. Default is None.
Returns
-------
- An AbinitInput
+ AbinitInput
+ An AbinitInput object ready to be used in an AbinitInputSet.
"""
total_factory_kwargs = dict(self.factory_kwargs) if self.factory_kwargs else {}
if self.factory_prev_inputs_kwargs:
@@ -576,8 +831,8 @@ def get_abinit_input(
f"No previous_outputs. Required for {type(self).__name__}."
)
- # TODO consider cases where structure might be defined even if
- # factory_prev_inputs_kwargs is present.
+ # Note: Consider supporting structure parameter when
+ # factory_prev_inputs_kwargs is present for advanced use cases.
if structure is not None:
raise RuntimeError(
"Structure not supported if factory_prev_inputs_kwargs is defined"
@@ -597,7 +852,7 @@ def get_abinit_input(
if not self.prev_outputs_deps and prev_outputs:
msg = (
- f"Previous outputs not allowed for {type(self).__name__} "
+ f"Previous outputs not allowed for {type(self).__name__}. "
"Consider if restart_from argument of get_input_set method "
"can fit your needs instead."
)
@@ -622,8 +877,8 @@ def get_abinit_input(
if self.user_abinit_settings:
generated_input.set_vars(self.user_abinit_settings)
- # remove the None values. They will not be printed in the input file
- # but can cause issues when checking if the values are present in the input.
+ # Remove variables with None values to avoid issues when checking
+ # if values are present in the input
self._clean_none(generated_input)
return generated_input
@@ -634,14 +889,25 @@ def _set_kpt_vars(
kpoints_settings: dict | KSampling | None,
) -> None:
"""
- Update the kpoints variables, according to the options selected.
+ Update the k-points variables according to the provided settings.
+
+ Removes all existing k-point related variables from the input and sets
+ new ones based on the provided k-points settings.
Parameters
----------
- abinit_input
- An AbinitInput to be updated.
- kpoints_settings
- The options to set the kpoints variable.
+ abinit_input : AbinitInput or MultiDataset
+ An AbinitInput or MultiDataset object to be updated with new
+ k-point variables.
+ kpoints_settings : dict or KSampling or None
+ The k-points settings to apply. Can be a dictionary with k-point
+ configuration options or a KSampling object. If None, uses default
+ settings.
+
+ Returns
+ -------
+ None
+ This method modifies the abinit_input in place.
"""
ksampling = self._get_kpoints(abinit_input.structure, kpoints_settings)
if ksampling:
@@ -669,12 +935,21 @@ def _set_kpt_vars(
@staticmethod
def _clean_none(abinit_input: AbinitInput | MultiDataset) -> None:
"""
- Remove the variables whose value is set to None from the AbinitInput.
+ Remove variables with None values from the AbinitInput.
+
+ Iterates through all variables in the input and removes any that are
+ set to None. This prevents issues when checking if values are present
+ in the input.
Parameters
----------
- abinit_input
- An AbinitInput to modify.
+ abinit_input : AbinitInput or MultiDataset
+ An AbinitInput or MultiDataset object to modify.
+
+ Returns
+ -------
+ None
+ This method modifies the abinit_input in place.
"""
if not isinstance(abinit_input, MultiDataset):
abinit_input = [abinit_input]
@@ -689,111 +964,72 @@ def _get_kpoints(
structure: Structure,
kpoints_updates: dict[str, Any] | None,
) -> KSampling | None:
- """Get the kpoints file."""
- kpoints_updates = {} if kpoints_updates is None else kpoints_updates
-
- # use user setting if set otherwise default to base config settings
- if self.user_kpoints_settings != {}:
- kconfig = copy.deepcopy(self.user_kpoints_settings)
- elif kpoints_updates:
- kconfig = kpoints_updates
- else:
- return None
+ """
+ Generate a KSampling object based on k-points settings.
- if isinstance(kconfig, KSampling):
- return kconfig
+ Creates a k-points sampling configuration by combining user settings
+ and any provided updates. Returns None if no k-points settings are
+ specified.
- explicit = (
- kconfig.get("explicit")
- or len(kconfig.get("added_kpoints", [])) > 0
- or "zero_weighted_reciprocal_density" in kconfig
- or "zero_weighted_line_density" in kconfig
- )
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object for which to generate k-points.
+ kpoints_updates : dict[str, Any] or None
+ Dictionary with k-point configuration updates to apply. If None,
+ only user_kpoints_settings will be used.
- base_kpoints = None
- if kconfig.get("line_density"):
- # handle line density generation
- kpath = HighSymmKpath(structure, **kconfig.get("kpath_kwargs", {}))
- frac_k_points, _k_points_labels = kpath.get_kpoints(
- line_density=kconfig["line_density"], coords_are_cartesian=False
- )
- base_kpoints = KSampling(
- mode=KSamplingModes.automatic,
- num_kpts=len(frac_k_points),
- kpts=frac_k_points,
- kpts_weights=[1] * len(frac_k_points),
- comment="Non SCF run along symmetry lines",
- )
- elif kconfig.get("grid_density") or kconfig.get("reciprocal_density"):
- # handle regular weighted k-point grid generation
- if kconfig.get("grid_density"):
- vasp_kpoints = Kpoints.automatic_density(
- structure, int(kconfig["grid_density"]), self.force_gamma
- )
- base_kpoints = KSampling(
- mode=KSamplingModes.monkhorst,
- num_kpts=0,
- kpts=vasp_kpoints.kpts,
- kpt_shifts=vasp_kpoints.kpts_shift,
- comment=vasp_kpoints.comment,
- )
- elif kconfig.get("reciprocal_density"):
- vasp_kpoints = Kpoints.automatic_density_by_vol(
- structure, kconfig["reciprocal_density"], self.force_gamma
- )
- base_kpoints = KSampling(
- mode=KSamplingModes.monkhorst,
- num_kpts=0,
- kpts=vasp_kpoints.kpts,
- kpt_shifts=vasp_kpoints.kpts_shift,
- comment=vasp_kpoints.comment,
- )
- if explicit:
- sga = SpacegroupAnalyzer(structure, symprec=self.symprec)
- mesh = sga.get_ir_reciprocal_mesh(base_kpoints.kpts[0])
- base_kpoints = KSampling(
- mode=KSamplingModes.automatic,
- num_kpts=len(mesh),
- kpts=[i[0] for i in mesh],
- kpts_weights=[i[1] for i in mesh],
- comment="Uniform grid",
- )
- else:
- # if not explicit that means no other options have been specified
- # so we can return the k-points as is
- return base_kpoints
+ Returns
+ -------
+ KSampling or None
+ A KSampling object with the k-points configuration, or None if
+ no k-points settings are specified.
+ """
+ kpoints_updates = {} if kpoints_updates is None else kpoints_updates
+ if self.user_kpoints_settings == {} and not kpoints_updates:
+ return None
- added_kpoints = None
- if kconfig.get("added_kpoints"):
- added_kpoints = KSampling(
- mode=KSamplingModes.automatic,
- num_kpts=len(kconfig.get("added_kpoints")),
- kpts=kconfig.get("added_kpoints"),
- kpts_weights=[0] * len(kconfig.get("added_kpoints")),
- comment="Specified k-points only",
- )
+ return get_ksampling(
+ structure=structure,
+ kpoints_updates=kpoints_updates,
+ user_kpoints_settings=self.user_kpoints_settings,
+ force_gamma=self.force_gamma,
+ symprec=self.symprec,
+ )
- if base_kpoints and not added_kpoints:
- return base_kpoints
- if added_kpoints and not base_kpoints:
- return added_kpoints
- # do some sanity checking
- if not (base_kpoints or added_kpoints):
- raise ValueError("Invalid k-point generation algo.")
+def _combine_kpoints(*kpoints_objects: KSampling) -> KSampling:
+ """
+ Combine multiple KSampling objects into a single KSampling object.
- return _combine_kpoints(base_kpoints, added_kpoints)
+ Merges k-points and weights from multiple KSampling objects into one
+ combined object. All input objects must use automatic mode.
+ Parameters
+ ----------
+ *kpoints_objects : KSampling
+ Variable number of KSampling objects to combine. None values are
+ automatically filtered out.
-def _combine_kpoints(*kpoints_objects: KSampling) -> KSampling:
- """Combine k-points files together."""
+ Returns
+ -------
+ KSampling
+ A single KSampling object containing all k-points and weights from
+ the input objects.
+
+ Raises
+ ------
+ ValueError
+ If any of the input KSampling objects does not have mode set to
+ KSamplingModes.automatic.
+ """
kpoints = []
weights = []
for kpoints_object in filter(None, kpoints_objects):
if not kpoints_object.mode == KSamplingModes.automatic:
raise ValueError(
- "Can only combine kpoints with mode=KSamplingModes.automatic"
+ "Can only combine k-points with mode=KSamplingModes.automatic"
)
weights.append(kpoints_object.kpts_weights)
@@ -808,3 +1044,168 @@ def _combine_kpoints(*kpoints_objects: KSampling) -> KSampling:
kpts_weights=weights,
comment="Combined k-points",
)
+
+
+def get_ksampling(
+ structure: Structure,
+ kpoints_updates: dict[str, Any] | None = None,
+ user_kpoints_settings: dict | KSampling | None = None,
+ force_gamma: bool = True,
+ symprec: float = SETTINGS.SYMPREC,
+) -> KSampling:
+ """
+ Generate a KSampling object for k-points configuration.
+
+ Creates a k-points sampling configuration from user settings or updates.
+ Supports various generation modes including line density along high
+ symmetry paths, grid density, and reciprocal density with optional
+ explicit k-point lists.
+
+ Parameters
+ ----------
+ structure : Structure
+ Pymatgen Structure object for which to generate k-points.
+ kpoints_updates : dict[str, Any] or None
+ Dictionary with k-point configuration updates. Default is None.
+ user_kpoints_settings : dict or KSampling or None
+ User k-points settings. Can be a dictionary with configuration
+ options or a KSampling object. Default is None.
+ force_gamma : bool
+ Force gamma-centered k-point generation. Default is True.
+ symprec : float
+ Symmetry precision for determining irreducible k-points.
+ Default is SETTINGS.SYMPREC.
+
+ Returns
+ -------
+ KSampling
+ A KSampling object with the k-points configuration.
+
+ Raises
+ ------
+ ValueError
+ If no k-point settings are defined or if k-point generation fails.
+ """
+ # Use user setting if provided, otherwise use updates
+ if user_kpoints_settings != {}:
+ kconfig = copy.deepcopy(user_kpoints_settings)
+ elif kpoints_updates:
+ kconfig = kpoints_updates
+ else:
+ raise ValueError("No k-point settings defined")
+
+ if isinstance(kconfig, KSampling):
+ return kconfig
+
+ explicit = (
+ kconfig.get("explicit")
+ or len(kconfig.get("added_kpoints", [])) > 0
+ or "zero_weighted_reciprocal_density" in kconfig
+ or "zero_weighted_line_density" in kconfig
+ )
+
+ base_kpoints = None
+ if kconfig.get("line_density"):
+ # Generate k-points along high symmetry lines
+ kpath = HighSymmKpath(structure, **kconfig.get("kpath_kwargs", {}))
+ frac_k_points, _k_points_labels = kpath.get_kpoints(
+ line_density=kconfig["line_density"], coords_are_cartesian=False
+ )
+ base_kpoints = KSampling(
+ mode=KSamplingModes.automatic,
+ num_kpts=len(frac_k_points),
+ kpts=frac_k_points,
+ kpts_weights=[1] * len(frac_k_points),
+ comment="Non SCF run along symmetry lines",
+ )
+ elif kconfig.get("grid_density") or kconfig.get("reciprocal_density"):
+ # Generate regular weighted k-point grid
+ if kconfig.get("grid_density"):
+ vasp_kpoints = Kpoints.automatic_density(
+ structure, int(kconfig["grid_density"]), force_gamma
+ )
+ base_kpoints = KSampling(
+ mode=KSamplingModes.monkhorst,
+ num_kpts=0,
+ kpts=vasp_kpoints.kpts,
+ kpt_shifts=vasp_kpoints.kpts_shift,
+ comment=vasp_kpoints.comment,
+ )
+ elif kconfig.get("reciprocal_density"):
+ vasp_kpoints = Kpoints.automatic_density_by_vol(
+ structure, kconfig["reciprocal_density"], force_gamma
+ )
+ base_kpoints = KSampling(
+ mode=KSamplingModes.monkhorst,
+ num_kpts=0,
+ kpts=vasp_kpoints.kpts,
+ kpt_shifts=vasp_kpoints.kpts_shift,
+ comment=vasp_kpoints.comment,
+ )
+ if explicit:
+ sga = SpacegroupAnalyzer(structure, symprec=symprec)
+ mesh = sga.get_ir_reciprocal_mesh(base_kpoints.kpts[0])
+ base_kpoints = KSampling(
+ mode=KSamplingModes.automatic,
+ num_kpts=len(mesh),
+ kpts=[i[0] for i in mesh],
+ kpts_weights=[i[1] for i in mesh],
+ comment="Uniform grid",
+ )
+ else:
+ # Return base k-points if no additional options specified
+ return base_kpoints
+
+ added_kpoints = None
+ if kconfig.get("added_kpoints"):
+ added_kpoints = KSampling(
+ mode=KSamplingModes.automatic,
+ num_kpts=len(kconfig.get("added_kpoints")),
+ kpts=kconfig.get("added_kpoints"),
+ kpts_weights=[0] * len(kconfig.get("added_kpoints")),
+ comment="Specified k-points only",
+ )
+
+ if base_kpoints and not added_kpoints:
+ return base_kpoints
+ if added_kpoints and not base_kpoints:
+ return added_kpoints
+
+ # Validate that at least one k-point source exists
+ if not (base_kpoints or added_kpoints):
+ raise ValueError("Invalid k-point generation algorithm.")
+
+ return _combine_kpoints(base_kpoints, added_kpoints)
+
+
+def set_workdir(workdir: Path | str) -> tuple[Directory, Directory, Directory]:
+ """
+ Set up the working directory for an ABINIT calculation.
+
+ Creates the necessary directory structure including standard input,
+ output, and temporary directories.
+
+ Parameters
+ ----------
+ workdir : Path or str
+ Path to the working directory to set up.
+
+ Returns
+ -------
+ tuple[Directory, Directory, Directory]
+ A tuple containing (indir, outdir, tmpdir) Directory objects for
+ input, output, and temporary data respectively.
+ """
+ workdir = os.path.abspath(workdir)
+
+ # Directories with input, output, and temporary data
+ indir = Directory(os.path.join(workdir, INDIR_NAME))
+ outdir = Directory(os.path.join(workdir, OUTDIR_NAME))
+ tmpdir = Directory(os.path.join(workdir, TMPDIR_NAME))
+
+ # Create directories for input, output, and temporary data
+ indir.makedirs()
+ outdir.makedirs()
+ tmpdir.makedirs()
+
+ return indir, outdir, tmpdir
diff --git a/src/atomate2/abinit/sets/core.py b/src/atomate2/abinit/sets/core.py
index f8d1976cc6..e97f9b81bd 100644
--- a/src/atomate2/abinit/sets/core.py
+++ b/src/atomate2/abinit/sets/core.py
@@ -1,7 +1,8 @@
-"""Module defining core Abinit input set generators."""
+"""Module defining core ABINIT input set generators."""
from __future__ import annotations
+import logging
from dataclasses import dataclass, field
from typing import TYPE_CHECKING
@@ -11,11 +12,16 @@
ebands_from_gsinput,
ion_ioncell_relax_input,
nscf_from_gsinput,
+ scf_for_phonons,
scf_input,
+ wfq_nscf_from_gsinput,
)
from abipy.abio.input_tags import MOLECULAR_DYNAMICS, NSCF, RELAX, SCF
+from pymatgen.analysis.structure_matcher import StructureMatcher
from atomate2.abinit.sets.base import AbinitInputGenerator
+from atomate2.abinit.utils.common import get_final_structure
+from atomate2.utils.path import strip_hostname
if TYPE_CHECKING:
from collections.abc import Callable
@@ -26,12 +32,40 @@
from pymatgen.io.abinit.abiobjects import KSampling
+logger = logging.getLogger(__name__)
+
+__all__ = [
+ "GS_RESTART_FROM_DEPS",
+ "LineNonSCFSetGenerator",
+ "NonSCFSetGenerator",
+ "NscfWfqSetGenerator",
+ "PhononsStaticSetGenerator",
+ "RelaxSetGenerator",
+ "ShgStaticSetGenerator",
+ "StaticSetGenerator",
+ "UniformNonSCFSetGenerator",
+]
+
GS_RESTART_FROM_DEPS = (f"{SCF}|{RELAX}|{MOLECULAR_DYNAMICS}:WFK|DEN",)
@dataclass
class StaticSetGenerator(AbinitInputGenerator):
- """Common class for ground-state generators."""
+ """
+ Generator for static self-consistent field (SCF) calculations.
+
+ This class generates input sets for ground-state ABINIT calculations
+ without ionic or cell relaxation.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "static".
+ factory : Callable
+ Factory function for generating the input. Default is scf_input.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is GS_RESTART_FROM_DEPS.
+ """
calc_type: str = "static"
factory: Callable = scf_input
@@ -47,11 +81,35 @@ def get_abinit_input(
kpoints_settings: dict | KSampling | None = None,
input_index: int | None = None,
) -> AbinitInput:
- """Generate the AbinitInput for the input set.
-
- Removes some standard variables related to relaxation.
"""
- # disable relax options in case they are present (from a restart)
+ Generate an AbinitInput for a static SCF calculation.
+
+ This method disables relaxation-related variables to ensure a
+ static calculation, even when restarting from a relaxation run.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ Pymatgen Structure object. Default is None.
+ pseudos : PseudoTable or None
+ Pseudopotential table. Default is None.
+ prev_outputs : list[str] or None
+ List of previous output directories. Default is None.
+ abinit_settings : dict or None
+ Additional ABINIT keywords to set. Default is None.
+ factory_kwargs : dict or None
+ Additional factory keywords. Default is None.
+ kpoints_settings : dict or KSampling or None
+ K-points settings. Default is None.
+ input_index : int or None
+ Index for MultiDataset selection. Default is None.
+
+ Returns
+ -------
+ AbinitInput
+ An AbinitInput object for a static SCF calculation.
+ """
+ # Disable relaxation options in case they are present (from a restart)
scf_abinit_settings = {
"ionmov": None,
"optcell": None,
@@ -70,9 +128,105 @@ def get_abinit_input(
)
+@dataclass
+class ShgStaticSetGenerator(StaticSetGenerator):
+ """
+ Generator for static SCF input sets optimized for DFPT SHG calculations.
+
+ This class generates static SCF input sets specifically adapted for
+ second harmonic generation (SHG) calculations using density functional
+ perturbation theory (DFPT).
+
+ Attributes
+ ----------
+ factory : Callable
+ Factory function for generating the input. Default is scf_for_phonons.
+ factory_kwargs : dict
+ Default factory arguments including no smearing, unpolarized spin mode,
+ and kppa=3000.
+ user_abinit_settings : dict
+ Default ABINIT settings including nstep=500, toldfe=1e-22, autoparal=1,
+ and npfft=1.
+ """
+
+ factory: Callable = scf_for_phonons
+ factory_kwargs: dict = field(
+ default_factory=lambda: {
+ "smearing": "nosmearing",
+ "spin_mode": "unpolarized",
+ "kppa": 3000,
+ }
+ )
+
+ user_abinit_settings: dict = field(
+ default_factory=lambda: {
+ "nstep": 500,
+ "toldfe": 1e-22,
+ "autoparal": 1,
+ "npfft": 1,
+ }
+ )
+
+
+@dataclass
+class PhononsStaticSetGenerator(StaticSetGenerator):
+ """
+ Generator for static SCF input sets optimized for DFPT phonon calculations.
+
+ This class generates static SCF input sets specifically adapted for
+ phonon calculations using density functional perturbation theory (DFPT).
+
+ Attributes
+ ----------
+ factory : Callable
+ Factory function for generating the input. Default is scf_for_phonons.
+ factory_kwargs : dict
+ Default factory arguments including kppa=3000.
+ user_abinit_settings : dict
+ Default ABINIT settings including nstep=500.
+ """
+
+ factory: Callable = scf_for_phonons
+ factory_kwargs: dict = field(
+ default_factory=lambda: {
+ "kppa": 3000,
+ }
+ )
+
+ user_abinit_settings: dict = field(
+ default_factory=lambda: {
+ "nstep": 500,
+ }
+ )
+
+
@dataclass
class NonSCFSetGenerator(AbinitInputGenerator):
- """Class to generate Abinit non-SCF input sets."""
+ """
+ Generator for ABINIT non-self-consistent field (non-SCF) input sets.
+
+ This class generates input sets for non-SCF calculations that require
+ a previous SCF calculation for the density.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "nscf".
+ factory : Callable
+ Factory function for generating the input. Default is nscf_from_gsinput.
+ pseudos : str or list[str] or PseudoTable or None
+ Pseudopotentials specification. Default is None.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is (f"{NSCF}:WFK",).
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations. Default is (f"{SCF}:DEN",).
+ nbands_factor : float
+ Factor to multiply the number of bands from the previous calculation.
+ Default is 1.2.
+ factory_prev_inputs_kwargs : dict or None
+ Mapping of factory arguments to previous calculation types.
+ Default is {"gs_input": (SCF,)}.
+ """
calc_type: str = "nscf"
factory: Callable = nscf_from_gsinput
@@ -80,7 +234,6 @@ class NonSCFSetGenerator(AbinitInputGenerator):
restart_from_deps: tuple = (f"{NSCF}:WFK",)
prev_outputs_deps: tuple = (f"{SCF}:DEN",)
nbands_factor: float = 1.2
- factory_kwargs: dict = field(default_factory=dict)
factory_prev_inputs_kwargs: dict | None = field(
default_factory=lambda: {"gs_input": (SCF,)}
@@ -96,7 +249,34 @@ def get_abinit_input(
kpoints_settings: dict | KSampling | None = None,
input_index: int | None = None,
) -> AbinitInput:
- """Get AbinitInput object for Non-SCF calculation."""
+ """
+ Generate an AbinitInput for a non-SCF calculation.
+
+ Automatically determines the number of bands based on the previous
+ SCF calculation and the nbands_factor.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ Pymatgen Structure object. Default is None.
+ pseudos : PseudoTable or None
+ Pseudopotential table. Default is None.
+ prev_outputs : list[str] or None
+ List of previous output directories. Default is None.
+ abinit_settings : dict or None
+ Additional ABINIT keywords to set. Default is None.
+ factory_kwargs : dict or None
+ Additional factory keywords. Default is None.
+ kpoints_settings : dict or KSampling or None
+ K-points settings. Default is None.
+ input_index : int or None
+ Index for MultiDataset selection. Default is None.
+
+ Returns
+ -------
+ AbinitInput
+ An AbinitInput object for a non-SCF calculation.
+ """
factory_kwargs = dict(factory_kwargs) if factory_kwargs else {}
factory_kwargs["nband"] = self._get_nband(prev_outputs)
@@ -110,6 +290,27 @@ def get_abinit_input(
)
def _get_nband(self, prev_outputs: list[str] | None) -> int:
+ """
+ Calculate the number of bands for the non-SCF calculation.
+
+ Retrieves the number of bands from the previous SCF calculation and
+ multiplies by nbands_factor.
+
+ Parameters
+ ----------
+ prev_outputs : list[str] or None
+ List of previous output directories.
+
+ Returns
+ -------
+ int
+ Number of bands to use in the non-SCF calculation.
+
+ Raises
+ ------
+ RuntimeError
+ If the number of previous outputs is not exactly one.
+ """
abinit_inputs = self.resolve_prev_inputs(
prev_outputs, self.factory_prev_inputs_kwargs
)
@@ -129,7 +330,19 @@ def _get_nband(self, prev_outputs: list[str] | None) -> int:
@dataclass
class LineNonSCFSetGenerator(NonSCFSetGenerator):
- """Class to generate Abinit non-SCF input sets."""
+ """
+ Generator for ABINIT non-SCF input sets along high-symmetry lines.
+
+ This class generates input sets for band structure calculations along
+ high-symmetry lines in the Brillouin zone.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "nscf_line".
+ factory : Callable
+ Factory function for generating the input. Default is ebands_from_gsinput.
+ """
calc_type: str = "nscf_line"
factory: Callable = ebands_from_gsinput
@@ -137,64 +350,79 @@ class LineNonSCFSetGenerator(NonSCFSetGenerator):
@dataclass
class UniformNonSCFSetGenerator(NonSCFSetGenerator):
- """Class to generate Abinit non-SCF input sets."""
+ """
+ Generator for ABINIT non-SCF input sets with uniform k-point sampling.
- calc_type: str = "nscf_uniform"
- factory: Callable = dos_from_gsinput
+ This class generates input sets for density of states (DOS) calculations
+ with uniform k-point grids.
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "nscf_uniform".
+ factory : Callable
+ Factory function for generating the input. Default is dos_from_gsinput.
+ """
-@dataclass
-class NonScfWfqInputGenerator(AbinitInputGenerator):
- """Input set generator for Non-Scf Wfq calculations."""
-
- calc_type: str = "nscf_wfq"
-
- wfq_tol: dict = field(default_factory=lambda: {"tolwfr": 1e-18})
-
- restart_from_deps: tuple = (f"{NSCF}:WFQ",)
- prev_outputs_deps: tuple = (f"{SCF}:DEN",)
-
- def get_abinit_input(
- self,
- structure: Structure | None = None,
- pseudos: PseudoTable | None = None,
- prev_outputs: list[str] | None = None,
- abinit_settings: dict | None = None,
- factory_kwargs: dict | None = None,
- kpoints_settings: dict | KSampling | None = None,
- input_index: int | None = None,
- ) -> AbinitInput:
- """Get AbinitInput object for Non-SCF Wfq calculation."""
- raise NotImplementedError
+ calc_type: str = "nscf_uniform"
+ factory: Callable = dos_from_gsinput
@dataclass
-class DdkInputGenerator(AbinitInputGenerator):
- """Input set generator for Non-Scf Wfq calculations."""
-
- calc_type: str = "ddk"
-
- def get_abinit_input(
- self,
- structure: Structure | None = None,
- pseudos: PseudoTable | None = None,
- prev_outputs: list[str] | None = None,
- abinit_settings: dict | None = None,
- factory_kwargs: dict | None = None,
- kpoints_settings: dict | KSampling | None = None,
- input_index: int | None = None,
- ) -> AbinitInput:
- """Get the abinit input for Ddk calculation."""
- raise NotImplementedError
+class NscfWfqSetGenerator(NonSCFSetGenerator):
+ """
+ Generator for non-SCF input sets with k-point grid shifted by q.
+
+ This class generates input sets for non-SCF calculations with a k-point
+ grid shifted by a phonon wave vector q.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "wfq".
+ factory : Callable
+ Factory function for generating the input. Default is wfq_nscf_from_gsinput.
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations.
+ Default is (f"{SCF}:DEN", f"{SCF}:WFK").
+ nbands_factor : float
+ Factor to multiply the number of bands. Default is 1.0.
+ """
+
+ calc_type: str = "wfq"
+ factory: Callable = wfq_nscf_from_gsinput
+ prev_outputs_deps: tuple = (f"{SCF}:DEN", f"{SCF}:WFK")
+ nbands_factor: float = 1.0
@dataclass
class RelaxSetGenerator(AbinitInputGenerator):
- """Common class for ground-state generators."""
+ """
+ Generator for structure relaxation calculations.
+
+ This class generates input sets for ionic and/or cell relaxation
+ calculations in ABINIT.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "relaxation".
+ factory : Callable
+ Factory function for generating the input. Default is ion_ioncell_relax_input.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is GS_RESTART_FROM_DEPS.
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations. Default is GS_RESTART_FROM_DEPS.
+ relax_cell : bool
+ Whether to relax the cell in addition to ionic positions. Default is True.
+ tolmxf : float
+ Tolerance on the maximum force. Default is 5e-5.
+ """
calc_type: str = "relaxation"
factory: Callable = ion_ioncell_relax_input
restart_from_deps: tuple = GS_RESTART_FROM_DEPS
+ prev_outputs_deps: tuple = GS_RESTART_FROM_DEPS
relax_cell: bool = True
tolmxf: float = 5e-5
@@ -208,16 +436,63 @@ def get_abinit_input(
kpoints_settings: dict | KSampling | None = None,
input_index: int | None = None,
) -> AbinitInput:
- """Generate the AbinitInput for the input set.
-
- Sets tolmxf and determines the index of the MultiDataset.
+ """
+ Generate an AbinitInput for a relaxation calculation.
+
+ Sets the force tolerance (tolmxf) and determines the appropriate index
+ in the MultiDataset based on whether cell relaxation is enabled.
+
+ Parameters
+ ----------
+ structure : Structure or None
+ Pymatgen Structure object. Default is None.
+ pseudos : PseudoTable or None
+ Pseudopotential table. Default is None.
+ prev_outputs : list[str] or None
+ List of previous output directories. Default is None.
+ abinit_settings : dict or None
+ Additional ABINIT keywords to set. Default is None.
+ factory_kwargs : dict or None
+ Additional factory keywords. Default is None.
+ kpoints_settings : dict or KSampling or None
+ K-points settings. Default is None.
+ input_index : int or None
+ Index for MultiDataset selection. If None, automatically determined
+ based on relax_cell setting. Default is None.
+
+ Returns
+ -------
+ AbinitInput
+ An AbinitInput object for a relaxation calculation.
"""
abinit_settings = abinit_settings or {}
- # TODO move tolmxf to the factory?
+ # Note: Consider moving tolmxf setting to the factory function
abinit_settings["tolmxf"] = self.tolmxf
if input_index is None:
input_index = 1 if self.relax_cell else 0
+ # Handle the case when no structure is provided or when both a
+ # structure and a previous output are provided
+ if prev_outputs is not None:
+ # Note: Consider using FileClient for remote file handling
+ prev_dir = strip_hostname(prev_outputs[-1])
+ final_structure = get_final_structure(prev_dir)
+ if structure is not None and final_structure != structure:
+ if not StructureMatcher().fit(final_structure, structure):
+ logger.warning(
+ "The structure you provided is different from the one "
+ "of the previous output. "
+ "We will go ahead with the one you provided."
+ )
+ else:
+ logger.warning(
+ "Both the structure you provided and the one "
+ "from the previous output are deemed to be "
+ "the same. We will go ahead with the one you provided."
+ )
+ else:
+ structure = final_structure
+
return super().get_abinit_input(
structure=structure,
pseudos=pseudos,
diff --git a/src/atomate2/abinit/sets/mrgddb.py b/src/atomate2/abinit/sets/mrgddb.py
new file mode 100644
index 0000000000..db389994d1
--- /dev/null
+++ b/src/atomate2/abinit/sets/mrgddb.py
@@ -0,0 +1,273 @@
+"""Module defining base MRGDDB input set and generator."""
+
+from __future__ import annotations
+
+import copy
+import logging
+import os
+import time
+from dataclasses import dataclass
+from typing import TYPE_CHECKING
+
+from abipy.abio.input_tags import DDE, DTE, PH_Q_PERT
+from abipy.flowtk.utils import Directory
+from pymatgen.io.core import InputSet
+
+from atomate2.abinit.sets.base import AbinitMixinInputGenerator, set_workdir
+from atomate2.abinit.utils.common import MRGDDB_INPUT_FILE_NAME, OUTDIR_NAME
+
+if TYPE_CHECKING:
+ from collections.abc import Iterable
+ from pathlib import Path
+
+__all__ = ["MrgddbInputGenerator", "MrgddbInputSet"]
+
+logger = logging.getLogger(__name__)
+
+
+class MrgddbInputSet(InputSet):
+ """
+ A class to represent a set of MRGDDB inputs.
+
+ MRGDDB is an ABINIT utility for merging derivative database (DDB) files
+ from multiple perturbation calculations.
+
+ Attributes
+ ----------
+ mrgddb_input : str or None
+ An input string for the MRGDDB utility.
+ input_files : Iterable[tuple[str, str]] or None
+ A list of (output_filepath, input_filename) tuples for DDB files to merge.
+ """
+
+ def __init__(
+ self,
+ mrgddb_input: str | None = None,
+ input_files: Iterable[tuple[str, str]] | None = None,
+ ) -> None:
+ """
+ Initialize an MrgddbInputSet.
+
+ Parameters
+ ----------
+ mrgddb_input : str or None
+ An input string for the MRGDDB utility. Default is None.
+ input_files : Iterable[tuple[str, str]] or None
+ List of (output_filepath, input_filename) tuples for files to merge.
+ Default is None.
+ """
+ self.input_files = input_files
+ super().__init__(
+ inputs={
+ MRGDDB_INPUT_FILE_NAME: mrgddb_input,
+ }
+ )
+
+ def write_input(
+ self,
+ directory: str | Path,
+ make_dir: bool = True,
+ overwrite: bool = True,
+ zip_inputs: bool = False,
+ ) -> None:
+ """
+ Write MRGDDB input file to a directory.
+
+ Creates the necessary directory structure including standard input,
+ output, and temporary directories.
+
+ Parameters
+ ----------
+ directory : str or Path
+ The directory to write the input files to.
+ make_dir : bool
+ Whether to create the directory if it does not exist. Default is True.
+ overwrite : bool
+ Whether to overwrite existing files. Default is True.
+ zip_inputs : bool
+ Whether to zip the input files. Default is False.
+
+ Notes
+ -----
+ The zip_inputs functionality may not be fully compatible with ABINIT
+ workflows as the input set creates symbolic links to previous calculation
+ files and sets up specific directory structures (indir, outdir, tmpdir).
+ """
+ super().write_input(
+ directory=directory,
+ make_dir=make_dir,
+ overwrite=overwrite,
+ zip_inputs=zip_inputs,
+ )
+ _indir, _outdir, _tmpdir = set_workdir(workdir=directory)
+
+ def validate(self) -> bool:
+ """
+ Validate the input set.
+
+ Checks that all input files exist and are DDB files with the correct
+ input filename.
+
+ Returns
+ -------
+ bool
+ True if all input files are valid DDB files, False otherwise.
+ """
+ if not self.input_files:
+ return False
+ for _out_filepath, in_file in self.input_files:
+ if not os.path.isfile(_out_filepath) or in_file != "in_DDB":
+ return False
+ return True
+
+ @property
+ def mrgddb_input(self) -> str:
+ """
+ Get the MRGDDB input string.
+
+ Returns
+ -------
+ str
+ The MRGDDB input string.
+ """
+ return self[MRGDDB_INPUT_FILE_NAME]
+
+ def deepcopy(self) -> MrgddbInputSet:
+ """
+ Create a deep copy of the input set.
+
+ Returns
+ -------
+ MrgddbInputSet
+ A deep copy of this MrgddbInputSet object.
+ """
+ return copy.deepcopy(self)
+
+
+@dataclass
+class MrgddbInputGenerator(AbinitMixinInputGenerator):
+ """
+ A class to generate MRGDDB input sets.
+
+ MRGDDB is an ABINIT utility that merges derivative database (DDB) files
+ from multiple perturbation calculations (DDE, DTE, phonons).
+
+ Attributes
+ ----------
+ calc_type : str
+ A short description of the calculation type. Default is "mrgddb".
+ prev_outputs_deps : tuple
+ Defines the files that need to be linked from previous calculations.
+ The format is a tuple where each element is a list of "|" separated
+ run levels (as defined in the AbinitInput object) followed by a colon and
+ a list of "|" separated extensions of files that need to be linked.
+ The run level defines the type of calculations from which the file can
+ be linked.
+ Default is (f"{DDE}:DDB", f"{DTE}:DDB", f"{PH_Q_PERT}:DDB").
+ """
+
+ calc_type: str = "mrgddb"
+ prev_outputs_deps: tuple = (f"{DDE}:DDB", f"{DTE}:DDB", f"{PH_Q_PERT}:DDB")
+
+ def get_input_set(
+ self,
+ prev_outputs: str | tuple | list | Path | None = None,
+ workdir: str | Path | None = ".",
+ ) -> MrgddbInputSet:
+ """
+ Generate an MrgddbInputSet object.
+
+ Collects DDB files from previous calculations and creates the input
+ for the MRGDDB utility to merge them.
+
+ Parameters
+ ----------
+ prev_outputs : str or Path or list or tuple or None
+ Directory (as a str or Path) or list/tuple of directories (as a str
+ or Path) needed as dependencies for the MrgddbInputSet generated.
+ Default is None.
+ workdir : str or Path or None
+ Working directory for the calculation. Default is ".".
+
+ Returns
+ -------
+ MrgddbInputSet
+ An MrgddbInputSet object ready to be written and executed.
+ """
+ prev_outputs = self.check_format_prev_dirs(prev_outputs)
+
+ input_files = []
+ if prev_outputs is not None and not self.prev_outputs_deps:
+ raise RuntimeError(
+ f"Previous outputs not allowed for {self.__class__.__name__}."
+ )
+ _irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps)
+ input_files.extend(files)
+ mrgddb_input = self.get_mrgddb_input(
+ prev_outputs=prev_outputs,
+ workdir=workdir,
+ )
+
+ return MrgddbInputSet(
+ mrgddb_input=mrgddb_input,
+ input_files=input_files,
+ )
+
+ def get_mrgddb_input(
+ self,
+ prev_outputs: list[str] | None = None,
+ workdir: str | Path | None = ".",
+ ) -> str:
+ """
+ Generate the MRGDDB input string for the input set.
+
+ Creates an input string for the MRGDDB utility that specifies the
+ output DDB file location, a timestamp, and the list of DDB files
+ to be merged.
+
+ Parameters
+ ----------
+ prev_outputs : list[str] or None
+ A list of previous output directories. Default is None.
+ workdir : str or Path or None
+ Working directory for the calculation. Default is ".".
+
+ Returns
+ -------
+ str
+ A string containing the MRGDDB input specification.
+
+ Raises
+ ------
+ RuntimeError
+ If no previous outputs are provided or if previous outputs are
+ not allowed for this generator.
+ """
+ if not prev_outputs:
+ raise RuntimeError(
+ f"No previous_outputs. Required for {self.__class__.__name__}."
+ )
+
+ if not self.prev_outputs_deps and prev_outputs:
+ msg = (
+ f"Previous outputs not allowed for {self.__class__.__name__}. "
+ "Consider if get_input_set method "
+ "can fit your needs instead."
+ )
+ raise RuntimeError(msg)
+
+ _irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps)
+
+ workdir = os.path.abspath(workdir)
+ outdir = Directory(os.path.join(workdir, OUTDIR_NAME, "out_DDB"))
+
+ generated_input = str(outdir)
+ generated_input += "\n"
+ generated_input += f"DDBs merged on {time.asctime()}"
+ generated_input += "\n"
+ generated_input += f"{len(files)}"
+ for file_path, _ in files:
+ generated_input += "\n"
+ generated_input += f"{file_path}"
+
+ return generated_input
diff --git a/src/atomate2/abinit/sets/mrgdvdb.py b/src/atomate2/abinit/sets/mrgdvdb.py
new file mode 100644
index 0000000000..38812504d5
--- /dev/null
+++ b/src/atomate2/abinit/sets/mrgdvdb.py
@@ -0,0 +1,273 @@
+"""Module defining base MRGDVDB input set and generator."""
+
+from __future__ import annotations
+
+import copy
+import logging
+import os
+import time
+from dataclasses import dataclass
+from typing import TYPE_CHECKING
+
+from abipy.abio.input_tags import DDE, DTE, PH_Q_PERT
+from abipy.flowtk.utils import Directory
+from pymatgen.io.core import InputSet
+
+from atomate2.abinit.sets.base import AbinitMixinInputGenerator, set_workdir
+from atomate2.abinit.utils.common import MRGDV_INPUT_FILE_NAME, OUTDIR_NAME
+
+if TYPE_CHECKING:
+ from collections.abc import Iterable
+ from pathlib import Path
+
+__all__ = ["MrgdvInputGenerator", "MrgdvInputSet"]
+
+logger = logging.getLogger(__name__)
+
+
+class MrgdvInputSet(InputSet):
+ """
+ A class to represent a set of MRGDV inputs.
+
+ MRGDV is an ABINIT utility for merging potential derivative database
+ (POT) files from multiple perturbation calculations.
+
+ Attributes
+ ----------
+ mrgdv_input : str or None
+ An input string for the MRGDV utility.
+ input_files : Iterable[tuple[str, str]] or None
+ A list of (output_filepath, input_filename) tuples for POT files to merge.
+ """
+
+ def __init__(
+ self,
+ mrgdv_input: str | None = None,
+ input_files: Iterable[tuple[str, str]] | None = None,
+ ) -> None:
+ """
+ Initialize an MrgdvInputSet.
+
+ Parameters
+ ----------
+ mrgdv_input : str or None
+ An input string for the MRGDV utility. Default is None.
+ input_files : Iterable[tuple[str, str]] or None
+ List of (output_filepath, input_filename) tuples for files to merge.
+ Default is None.
+ """
+ self.input_files = input_files
+ super().__init__(
+ inputs={
+ MRGDV_INPUT_FILE_NAME: mrgdv_input,
+ }
+ )
+
+ def write_input(
+ self,
+ directory: str | Path,
+ make_dir: bool = True,
+ overwrite: bool = True,
+ zip_inputs: bool = False,
+ ) -> None:
+ """
+ Write MRGDV input file to a directory.
+
+ Creates the necessary directory structure including standard input,
+ output, and temporary directories.
+
+ Parameters
+ ----------
+ directory : str or Path
+ The directory to write the input files to.
+ make_dir : bool
+ Whether to create the directory if it does not exist. Default is True.
+ overwrite : bool
+ Whether to overwrite existing files. Default is True.
+ zip_inputs : bool
+ Whether to zip the input files. Default is False.
+
+ Notes
+ -----
+ The zip_inputs functionality may not be fully compatible with ABINIT
+ workflows as the input set creates symbolic links to previous calculation
+ files and sets up specific directory structures (indir, outdir, tmpdir).
+ """
+ super().write_input(
+ directory=directory,
+ make_dir=make_dir,
+ overwrite=overwrite,
+ zip_inputs=zip_inputs,
+ )
+ _indir, _outdir, _tmpdir = set_workdir(workdir=directory)
+
+ def validate(self) -> bool:
+ """
+ Validate the input set.
+
+ Checks that all input files exist and are POT files with the correct
+ input filename prefix.
+
+ Returns
+ -------
+ bool
+ True if all input files are valid POT files, False otherwise.
+ """
+ if not self.input_files:
+ return False
+ for _out_filepath, in_file in self.input_files:
+ if not os.path.isfile(_out_filepath) or not in_file.startswith("in_POT"):
+ return False
+ return True
+
+ @property
+ def mrgdv_input(self) -> str:
+ """
+ Get the MRGDV input string.
+
+ Returns
+ -------
+ str
+ The MRGDV input string.
+ """
+ return self[MRGDV_INPUT_FILE_NAME]
+
+ def deepcopy(self) -> MrgdvInputSet:
+ """
+ Create a deep copy of the input set.
+
+ Returns
+ -------
+ MrgdvInputSet
+ A deep copy of this MrgdvInputSet object.
+ """
+ return copy.deepcopy(self)
+
+
+@dataclass
+class MrgdvInputGenerator(AbinitMixinInputGenerator):
+ """
+ A class to generate MRGDV input sets.
+
+ MRGDV is an ABINIT utility that merges potential derivative database
+ (POT) files from multiple perturbation calculations (DDE, DTE, phonons).
+
+ Attributes
+ ----------
+ calc_type : str
+ A short description of the calculation type. Default is "mrgdv".
+ prev_outputs_deps : tuple
+ Defines the files that need to be linked from previous calculations.
+ The format is a tuple where each element is a list of "|" separated
+ run levels (as defined in the AbinitInput object) followed by a colon and
+ a list of "|" separated extensions of files that need to be linked.
+ The run level defines the type of calculations from which the file can
+ be linked.
+ Default is (f"{DDE}:POT", f"{DTE}:POT", f"{PH_Q_PERT}:POT").
+ """
+
+ calc_type: str = "mrgdv"
+ prev_outputs_deps: tuple = (f"{DDE}:POT", f"{DTE}:POT", f"{PH_Q_PERT}:POT")
+
+ def get_input_set(
+ self,
+ prev_outputs: str | tuple | list | Path | None = None,
+ workdir: str | Path | None = ".",
+ ) -> MrgdvInputSet:
+ """
+ Generate an MrgdvInputSet object.
+
+ Collects POT files from previous calculations and creates the input
+ for the MRGDV utility to merge them.
+
+ Parameters
+ ----------
+ prev_outputs : str or Path or list or tuple or None
+ Directory (as a str or Path) or list/tuple of directories (as a str
+ or Path) needed as dependencies for the MrgdvInputSet generated.
+ Default is None.
+ workdir : str or Path or None
+ Working directory for the calculation. Default is ".".
+
+ Returns
+ -------
+ MrgdvInputSet
+ An MrgdvInputSet object ready to be written and executed.
+ """
+ prev_outputs = self.check_format_prev_dirs(prev_outputs)
+
+ input_files = []
+ if prev_outputs is not None and not self.prev_outputs_deps:
+ raise RuntimeError(
+ f"Previous outputs not allowed for {self.__class__.__name__}."
+ )
+ _irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps)
+ input_files.extend(files)
+ mrgdv_input = self.get_mrgdv_input(
+ prev_outputs=prev_outputs,
+ workdir=workdir,
+ )
+
+ return MrgdvInputSet(
+ mrgdv_input=mrgdv_input,
+ input_files=input_files,
+ )
+
+ def get_mrgdv_input(
+ self,
+ prev_outputs: list[str] | None = None,
+ workdir: str | Path | None = ".",
+ ) -> str:
+ """
+ Generate the MRGDV input string for the input set.
+
+ Creates an input string for the MRGDV utility that specifies the
+ output DVDB file location, a timestamp, and the list of POT files
+ to be merged.
+
+ Parameters
+ ----------
+ prev_outputs : list[str] or None
+ A list of previous output directories. Default is None.
+ workdir : str or Path or None
+ Working directory for the calculation. Default is ".".
+
+ Returns
+ -------
+ str
+ A string containing the MRGDV input specification.
+
+ Raises
+ ------
+ RuntimeError
+ If no previous outputs are provided or if previous outputs are
+ not allowed for this generator.
+ """
+ if not prev_outputs:
+ raise RuntimeError(
+ f"No previous_outputs. Required for {self.__class__.__name__}."
+ )
+
+ if not self.prev_outputs_deps and prev_outputs:
+ msg = (
+ f"Previous outputs not allowed for {self.__class__.__name__}. "
+ "Consider if get_input_set method "
+ "can fit your needs instead."
+ )
+ raise RuntimeError(msg)
+
+ _irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps)
+
+ workdir = os.path.abspath(workdir)
+ outdir = Directory(os.path.join(workdir, OUTDIR_NAME, "out_dvdb"))
+
+ generated_input = str(outdir)
+ generated_input += "\n"
+ generated_input += f"dvdbs merged on {time.asctime()}"
+ generated_input += "\n"
+ generated_input += f"{len(files)}"
+ for file_path, _ in files:
+ generated_input += "\n"
+ generated_input += f"{file_path}"
+
+ return generated_input
diff --git a/src/atomate2/abinit/sets/response.py b/src/atomate2/abinit/sets/response.py
new file mode 100644
index 0000000000..a68813f60c
--- /dev/null
+++ b/src/atomate2/abinit/sets/response.py
@@ -0,0 +1,184 @@
+"""Module defining response function ABINIT input set generators."""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from abipy.abio.factories import (
+ ddepert_from_gsinput,
+ ddkpert_from_gsinput,
+ dtepert_from_gsinput,
+ phononpert_from_gsinput,
+)
+from abipy.abio.input_tags import DDE, DDK, DTE, NSCF, PH_Q_PERT, SCF
+
+if TYPE_CHECKING:
+ from collections.abc import Callable
+
+ from pymatgen.io.abinit import PseudoTable
+
+from atomate2.abinit.sets.core import NonSCFSetGenerator, StaticSetGenerator
+
+__all__ = [
+ "DdeSetGenerator",
+ "DdkSetGenerator",
+ "DteSetGenerator",
+ "PhononSetGenerator",
+]
+
+
+@dataclass
+class DdkSetGenerator(NonSCFSetGenerator):
+ """
+ Generator for ABINIT DDK (derivative of wavefunctions with respect to k) input sets.
+
+ This class generates input sets for calculating the derivative of wavefunctions
+ with respect to wavevector k, which is needed for electric field perturbations
+ in DFPT calculations.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "DDK".
+ factory : Callable
+ Factory function for generating the input. Default is ddkpert_from_gsinput.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is (f"{DDK}:1WF",).
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations. Default is (f"{SCF}:WFK",).
+ nbands_factor : float
+ Factor to multiply the number of bands. Default is 1.0.
+ """
+
+ calc_type: str = "DDK"
+ factory: Callable = ddkpert_from_gsinput
+ restart_from_deps: tuple = (f"{DDK}:1WF",)
+ prev_outputs_deps: tuple = (f"{SCF}:WFK",)
+ nbands_factor: float = 1.0
+
+
+@dataclass
+class DdeSetGenerator(StaticSetGenerator):
+ """
+ Generator for ABINIT DDE (electric field perturbation) input sets.
+
+ This class generates input sets for calculating the electronic dielectric
+ tensor and Born effective charges using density functional perturbation
+ theory (DFPT) with electric field perturbations.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "DDE".
+ factory : Callable
+ Factory function for generating the input. Default is ddepert_from_gsinput.
+ pseudos : str or list[str] or PseudoTable or None
+ Pseudopotentials specification. Default is None.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is (f"{DDE}:1WF|1DEN",).
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations (SCF and DDK).
+ Default is (f"{SCF}:WFK", f"{DDK}:DDK").
+ factory_prev_inputs_kwargs : dict or None
+ Mapping of factory arguments to previous calculation types.
+ Default is {"gs_input": (SCF,)}.
+ """
+
+ calc_type: str = "DDE"
+ factory: Callable = ddepert_from_gsinput
+ # Pseudos set to None to automatically recover them from the previous
+ # SCF calculation
+ pseudos: str | list[str] | PseudoTable | None = None
+ restart_from_deps: tuple = (f"{DDE}:1WF|1DEN",)
+ prev_outputs_deps: tuple = (
+ f"{SCF}:WFK",
+ f"{DDK}:DDK",
+ )
+ factory_prev_inputs_kwargs: dict | None = field(
+ default_factory=lambda: {"gs_input": (SCF,)}
+ )
+
+
+@dataclass
+class DteSetGenerator(StaticSetGenerator):
+ """
+ Generator for ABINIT DTE (mixed electric field-atomic displacement) input sets.
+
+ This class generates input sets for calculating second-order derivatives
+ with respect to both electric field and atomic displacements using DFPT.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "DTE".
+ factory : Callable
+ Factory function for generating the input. Default is dtepert_from_gsinput.
+ pseudos : str or list[str] or PseudoTable or None
+ Pseudopotentials specification. Default is None.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is (f"{DTE}:1WF|1DEN",).
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations (SCF, DDE, and phonon perturbations).
+ Default is (f"{SCF}:WFK", f"{DDE}:1WF", f"{DDE}:1DEN",
+ f"{PH_Q_PERT}:1WF", f"{PH_Q_PERT}:1DEN").
+ factory_prev_inputs_kwargs : dict or None
+ Mapping of factory arguments to previous calculation types.
+ Default is {"gs_input": (SCF,)}.
+ """
+
+ calc_type: str = "DTE"
+ factory: Callable = dtepert_from_gsinput
+ # Pseudos set to None to automatically recover them from the previous
+ # SCF calculation
+ pseudos: str | list[str] | PseudoTable | None = None
+ restart_from_deps: tuple = (f"{DTE}:1WF|1DEN",)
+ prev_outputs_deps: tuple = (
+ f"{SCF}:WFK",
+ f"{DDE}:1WF",
+ f"{DDE}:1DEN",
+ f"{PH_Q_PERT}:1WF",
+ f"{PH_Q_PERT}:1DEN",
+ )
+ factory_prev_inputs_kwargs: dict | None = field(
+ default_factory=lambda: {"gs_input": (SCF,)}
+ )
+
+
+@dataclass
+class PhononSetGenerator(StaticSetGenerator):
+ """
+ Generator for ABINIT phonon perturbation input sets.
+
+ This class generates input sets for calculating phonon properties using
+ density functional perturbation theory (DFPT) with atomic displacement
+ perturbations.
+
+ Attributes
+ ----------
+ calc_type : str
+ Type of calculation. Default is "Phonon".
+ factory : Callable
+ Factory function for generating the input. Default is phononpert_from_gsinput.
+ pseudos : str or list[str] or PseudoTable or None
+ Pseudopotentials specification. Default is None.
+ restart_from_deps : tuple
+ Dependencies for restarting calculations. Default is (f"{SCF}:WFK",).
+ prev_outputs_deps : tuple
+ Dependencies from previous calculations (SCF and NSCF with q-shifted grid).
+ Default is (f"{SCF}:WFK", f"{NSCF}:WFQ").
+ factory_prev_inputs_kwargs : dict or None
+ Mapping of factory arguments to previous calculation types.
+ Default is {"gs_input": (SCF,)}.
+ """
+
+ calc_type: str = "Phonon"
+ factory: Callable = phononpert_from_gsinput
+ # Pseudos set to None to automatically recover them from the previous
+ # SCF calculation
+ pseudos: str | list[str] | PseudoTable | None = None
+ restart_from_deps: tuple = (f"{SCF}:WFK",)
+ prev_outputs_deps: tuple = (f"{SCF}:WFK", f"{NSCF}:WFQ")
+ factory_prev_inputs_kwargs: dict | None = field(
+ default_factory=lambda: {"gs_input": (SCF,)}
+ )
diff --git a/src/atomate2/abinit/utils/common.py b/src/atomate2/abinit/utils/common.py
index 1ec8f91277..d0c4351f97 100644
--- a/src/atomate2/abinit/utils/common.py
+++ b/src/atomate2/abinit/utils/common.py
@@ -1,9 +1,10 @@
-"""Module with common file names and classes used for Abinit flows."""
+"""Module with common file names and classes used for ABINIT flows."""
from __future__ import annotations
import logging
import os
+from pathlib import Path
from typing import TYPE_CHECKING
from abipy.abio.outputs import AbinitOutputFile
@@ -14,9 +15,9 @@
from monty.json import MSONable
from monty.serialization import MontyDecoder
-if TYPE_CHECKING:
- from pathlib import Path
+from atomate2.utils.path import strip_hostname
+if TYPE_CHECKING:
from abipy.abio.inputs import AbinitInput
from abipy.core.structure import Structure
from abipy.flowtk.events import EventReport
@@ -39,6 +40,9 @@
OUTPUT_FILE_NAME = "run.abo"
OUTNC_FILE_NAME = "out_OUT.nc"
INPUT_FILE_NAME: str = "run.abi"
+MRGDDB_INPUT_FILE_NAME: str = "mrgddb.in"
+MRGDV_INPUT_FILE_NAME: str = "mrgdv.in"
+ANADDB_INPUT_FILE_NAME: str = "anaddb.in"
MPIABORTFILE = "__ABI_MPIABORTFILE__"
DUMMY_FILENAME = "__DUMMY__"
ELPHON_OUTPUT_FILE_NAME = "run.abo_elphon"
@@ -48,9 +52,70 @@
logger = logging.getLogger(__name__)
+__all__ = [
+ "ANADDB_INPUT_FILE_NAME",
+ "DDK_FILES_FILE_NAME",
+ "DUMMY_FILENAME",
+ "ELPHON_OUTPUT_FILE_NAME",
+ "HISTORY_JSON",
+ "INDATAFILE_PREFIX",
+ "INDATA_PREFIX",
+ "INDIR_NAME",
+ "INPUT_FILE_NAME",
+ "LOG_FILE_NAME",
+ "MPIABORTFILE",
+ "MRGDDB_INPUT_FILE_NAME",
+ "MRGDV_INPUT_FILE_NAME",
+ "OUTDATAFILE_PREFIX",
+ "OUTDATA_PREFIX",
+ "OUTDIR_NAME",
+ "OUTNC_FILE_NAME",
+ "OUTPUT_FILE_NAME",
+ "STDERR_FILE_NAME",
+ "TMPDATAFILE_PREFIX",
+ "TMPDATA_PREFIX",
+ "TMPDIR_NAME",
+ "AbiAtomateError",
+ "AbinitRuntimeError",
+ "ErrorCode",
+ "InitializationError",
+ "PostProcessError",
+ "RestartError",
+ "RestartInfo",
+ "UnconvergedError",
+ "WalltimeError",
+ "get_event_report",
+ "get_final_structure",
+ "get_mrgddb_report",
+ "get_mrgdv_report",
+]
+
class ErrorCode:
- """Error code to classify the errors."""
+ """
+ Error codes for classifying ABINIT calculation errors.
+
+ Attributes
+ ----------
+ ERROR : str
+ Generic error code.
+ UNRECOVERABLE : str
+ Error that cannot be recovered from.
+ UNCLASSIFIED : str
+ Error that has not been classified.
+ UNCONVERGED : str
+ Calculation did not converge.
+ UNCONVERGED_PARAMETERS : str
+ Calculation parameters did not converge.
+ INITIALIZATION : str
+ Error during job initialization.
+ RESTART : str
+ Error during restart procedure.
+ POSTPROCESS : str
+ Error during post-processing.
+ WALLTIME : str
+ Calculation exceeded walltime limit.
+ """
ERROR = "Error"
UNRECOVERABLE = "Unrecoverable"
@@ -64,25 +129,67 @@ class ErrorCode:
class AbiAtomateError(Exception):
- """Base class for the abinit errors in atomate."""
+ """
+ Base class for ABINIT errors in atomate2.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Default is ErrorCode.ERROR.
+ msg : str
+ The error message.
+ """
ERROR_CODE = ErrorCode.ERROR
def __init__(self, msg: str) -> None:
+ """
+ Initialize an AbiAtomateError.
+
+ Parameters
+ ----------
+ msg : str
+ The error message.
+ """
super().__init__(msg)
self.msg = msg
def to_dict(self) -> dict:
- """Create dictionary representation of the error."""
+ """
+ Create dictionary representation of the error.
+
+ Returns
+ -------
+ dict
+ Dictionary containing error_code and msg.
+ """
return {"error_code": self.ERROR_CODE, "msg": self.msg}
class AbinitRuntimeError(AbiAtomateError):
- """Exception raised for errors during Abinit calculation.
+ """
+ Exception raised for errors during ABINIT calculation.
+
+ Contains information about errors and warnings extracted from the output
+ files. Can be initialized with a job to automatically extract error
+ information from its report.
- Contains the information about the errors and warning extracted from
- the output files.
- Initialized with a job, uses it to prepare a suitable error message.
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Default is ErrorCode.ERROR.
+ job : Job or Flow or None
+ The atomate2 job or flow.
+ num_errors : int or None
+ Number of errors in the ABINIT execution.
+ num_warnings : int or None
+ Number of warnings in the ABINIT execution.
+ errors : list or None
+ List of error events from the ABINIT execution.
+ warnings : list or None
+ List of warning events from the ABINIT execution.
+ msg : str or None
+ The error message.
"""
ERROR_CODE = ErrorCode.ERROR
@@ -96,29 +203,30 @@ def __init__(
errors: list | None = None,
warnings: list | None = None,
) -> None:
- """Construct AbinitRuntimeError object.
+ """
+ Initialize an AbinitRuntimeError.
- If the job has a report all the information will be extracted from it,
- otherwise the arguments will be used.
+ If the job has a report, all the information will be extracted from it,
+ otherwise the provided arguments will be used.
Parameters
----------
- job
- the atomate2 job
- msg
- the error message
- num_errors
- number of errors in the abinit execution. Only used if job doesn't
- have a report.
- num_warnings
- number of warning in the abinit execution. Only used if job doesn't
- have a report.
- errors
- list of errors in the abinit execution. Only used if job doesn't
- have a report.
- warnings
- list of warnings in the abinit execution. Only used if job doesn't
- have a report.
+ job : Job or Flow or None
+ The atomate2 job or flow. Default is None.
+ msg : str or None
+ The error message. Default is None.
+ num_errors : int or None
+ Number of errors in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ num_warnings : int or None
+ Number of warnings in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ errors : list or None
+ List of errors in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ warnings : list or None
+ List of warnings in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
"""
# This can handle both the cases of DECODE_MONTY=True and False
# (Since it has a from_dict method).
@@ -142,7 +250,16 @@ def __init__(
self.msg = msg
def to_dict(self) -> dict:
- """Create dictionary representation of the error."""
+ """
+ Create dictionary representation of the error.
+
+ Returns
+ -------
+ dict
+ Dictionary containing error information including num_errors,
+ num_warnings, errors, warnings, error_message, error_code,
+ @module, and @class.
+ """
dct = {"num_errors": self.num_errors, "num_warnings": self.num_warnings}
if self.errors:
errors = [error.as_dict() for error in self.errors]
@@ -160,12 +277,32 @@ def to_dict(self) -> dict:
return dct
def as_dict(self) -> dict:
- """Create dictionary representation of the error."""
+ """
+ Create dictionary representation of the error.
+
+ Returns
+ -------
+ dict
+ Dictionary representation of the error (same as to_dict()).
+ """
return self.to_dict()
@classmethod
def from_dict(cls, d: dict) -> Self:
- """Create instance of the error from its dictionary representation."""
+ """
+ Create instance of the error from its dictionary representation.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary representation of the error containing num_errors,
+ num_warnings, and optionally errors, warnings, and error_message.
+
+ Returns
+ -------
+ Self
+ An instance of AbinitRuntimeError reconstructed from the dictionary.
+ """
dec = MontyDecoder()
warnings = (
[dec.process_decoded(w) for w in d["warnings"]] if "warnings" in d else []
@@ -183,7 +320,23 @@ def from_dict(cls, d: dict) -> Self:
class UnconvergedError(AbinitRuntimeError):
- """Exception raised when a calculation didn't converge after the max restarts."""
+ """
+ Exception raised when a calculation didn't converge after maximum restarts.
+
+ Contains additional information about the last input, restart information,
+ and job history that can be used to further restart the job.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Set to ErrorCode.UNCONVERGED.
+ abinit_input : AbinitInput or None
+ The last AbinitInput used.
+ restart_info : RestartInfo or None
+ The RestartInfo required to restart the job.
+ history : JobHistory or None
+ The history of the job.
+ """
ERROR_CODE = ErrorCode.UNCONVERGED
@@ -199,36 +352,37 @@ def __init__(
restart_info: RestartInfo | None = None,
history: JobHistory | None = None,
) -> None:
- """Construct UnconvergedError object.
+ """
+ Initialize an UnconvergedError.
- If the job has a report all the information will be extracted from it,
- otherwise the arguments will be used.
- It contains information that can be used to further restart the job.
+ If the job has a report, all the information will be extracted from it,
+ otherwise the provided arguments will be used. Contains information that
+ can be used to further restart the job.
Parameters
----------
- job
- the atomate2 job
- msg
- the error message
- num_errors
- number of errors in the abinit execution. Only used if job doesn't
- have a report.
- num_warnings
- number of warning in the abinit execution. Only used if job doesn't
- have a report.
- errors
- list of errors in the abinit execution. Only used if job doesn't
- have a report.
- warnings
- list of warnings in the abinit execution. Only used if job doesn't
- have a report.
- abinit_input
- the last AbinitInput used.
- restart_info
- the RestartInfo required to restart the job.
- history
- The history of the job.
+ job : Job or Flow or None
+ The atomate2 job or flow. Default is None.
+ msg : str or None
+ The error message. Default is None.
+ num_errors : int or None
+ Number of errors in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ num_warnings : int or None
+ Number of warnings in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ errors : list or None
+ List of errors in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ warnings : list or None
+ List of warnings in the ABINIT execution. Only used if job doesn't
+ have a report. Default is None.
+ abinit_input : AbinitInput or None
+ The last AbinitInput used. Default is None.
+ restart_info : RestartInfo or None
+ The RestartInfo required to restart the job. Default is None.
+ history : JobHistory or None
+ The history of the job. Default is None.
"""
super().__init__(job, msg, num_errors, num_warnings, errors, warnings)
self.abinit_input = abinit_input
@@ -236,7 +390,15 @@ def __init__(
self.history = history
def to_dict(self) -> dict:
- """Create dictionary representation of the error."""
+ """
+ Create dictionary representation of the error.
+
+ Returns
+ -------
+ dict
+ Dictionary containing all parent class information plus
+ abinit_input, restart_info, history, @module, and @class.
+ """
dct = super().to_dict()
dct["abinit_input"] = self.abinit_input.as_dict() if self.abinit_input else None
dct["restart_info"] = self.restart_info.as_dict() if self.restart_info else None
@@ -247,7 +409,21 @@ def to_dict(self) -> dict:
@classmethod
def from_dict(cls, d: dict) -> Self:
- """Create instance of the error from its dictionary representation."""
+ """
+ Create instance of the error from its dictionary representation.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary representation of the error containing num_errors,
+ num_warnings, and optionally errors, warnings, error_message,
+ abinit_input, restart_info, and history.
+
+ Returns
+ -------
+ Self
+ An instance of UnconvergedError reconstructed from the dictionary.
+ """
dec = MontyDecoder()
warnings = (
[dec.process_decoded(w) for w in d["warnings"]] if "warnings" in d else []
@@ -278,42 +454,94 @@ def from_dict(cls, d: dict) -> Self:
class WalltimeError(AbiAtomateError):
- """Exception raised when the calculation didn't complete in time."""
+ """
+ Exception raised when the calculation didn't complete in time.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Set to ErrorCode.WALLTIME.
+ """
ERROR_CODE = ErrorCode.WALLTIME
class InitializationError(AbiAtomateError):
- """Exception raised if errors are present during the initialization of the job."""
+ """
+ Exception raised if errors are present during the initialization of the job.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Set to ErrorCode.INITIALIZATION.
+ """
ERROR_CODE = ErrorCode.INITIALIZATION
class RestartError(InitializationError):
- """Exception raised if errors show up during the set up of the restart."""
+ """
+ Exception raised if errors show up during the setup of the restart.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Set to ErrorCode.RESTART.
+ """
ERROR_CODE = ErrorCode.RESTART
class PostProcessError(AbiAtomateError):
- """Exception raised if problems are encountered during the post processing."""
+ """
+ Exception raised if problems are encountered during the post-processing.
+
+ Attributes
+ ----------
+ ERROR_CODE : str
+ The error code classification. Set to ErrorCode.POSTPROCESS.
+ """
ERROR_CODE = ErrorCode.POSTPROCESS
class RestartInfo(MSONable):
- """Object that contains the information about the restart of a job."""
+ """
+ Object that contains information about the restart of a job.
+
+ Attributes
+ ----------
+ previous_dir : Path or str
+ Directory path of the previous calculation.
+ num_restarts : int
+ Number of times the job has been restarted. Default is 0.
+ """
def __init__(self, previous_dir: Path | str, num_restarts: int = 0) -> None:
+ """
+ Initialize a RestartInfo object.
+
+ Parameters
+ ----------
+ previous_dir : Path or str
+ Directory path of the previous calculation.
+ num_restarts : int
+ Number of times the job has been restarted. Default is 0.
+ """
self.previous_dir = previous_dir
- # self.reset = reset
self.num_restarts = num_restarts
def as_dict(self) -> dict:
- """Create dictionary representation of the error."""
+ """
+ Create dictionary representation of the restart information.
+
+ Returns
+ -------
+ dict
+ Dictionary containing previous_dir, num_restarts, @module, and @class.
+ """
return {
"previous_dir": self.previous_dir,
- # "reset": self.reset,
"num_restarts": self.num_restarts,
"@module": type(self).__module__,
"@class": type(self).__name__,
@@ -321,34 +549,76 @@ def as_dict(self) -> dict:
@classmethod
def from_dict(cls, d: dict) -> Self:
- """Create instance of the error from its dictionary representation."""
+ """
+ Create instance from its dictionary representation.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary representation containing previous_dir and num_restarts.
+
+ Returns
+ -------
+ Self
+ A RestartInfo instance reconstructed from the dictionary.
+ """
return cls(
previous_dir=d["previous_dir"],
- # reset=d["reset"],
num_restarts=d["num_restarts"],
)
@property
def prev_outdir(self) -> Directory:
- """Get the Directory pointing to the output directory of the previous step."""
+ """
+ Get the Directory pointing to the output directory of the previous step.
+
+ Returns
+ -------
+ Directory
+ Directory object for the previous output directory.
+ """
return Directory(os.path.join(self.previous_dir, OUTDIR_NAME))
@property
def prev_indir(self) -> Directory:
- """Get the Directory pointing to the input directory of the previous step."""
+ """
+ Get the Directory pointing to the input directory of the previous step.
+
+ Returns
+ -------
+ Directory
+ Directory object for the previous input directory.
+ """
return Directory(os.path.join(self.previous_dir, INDIR_NAME))
def get_final_structure(dir_name: Path | str) -> Structure:
- """Get the final/last structure of a calculation in a given directory.
+ """
+ Get the final structure of a calculation in a given directory.
+
+ This function tries to get the structure from multiple sources in order:
+ 1. From the GSR file (out_GSR.nc).
+ 2. From the DDB file (out_DDB).
+ 3. From the ABINIT output file (run.abo).
- This functions tries to get the structure:
- 1. from the output file of abinit (run.abo).
- 2. from the gsr file of abinit (out_GSR.nc).
+ Parameters
+ ----------
+ dir_name : Path or str
+ Directory containing the calculation output files.
+
+ Returns
+ -------
+ Structure
+ The final structure from the calculation.
+
+ Raises
+ ------
+ RuntimeError
+ If the final structure could not be retrieved from any source.
"""
+ dir_name = strip_hostname(dir_name)
gsr_path = Directory(os.path.join(dir_name, OUTDIR_NAME)).has_abiext("GSR")
if gsr_path:
- # Open the GSR file.
try:
gsr_file = GsrFile(gsr_path)
except Exception:
@@ -358,7 +628,6 @@ def get_final_structure(dir_name: Path | str) -> Structure:
ddb_path = Directory(os.path.join(dir_name, OUTDIR_NAME)).has_abiext("DDB")
if ddb_path:
- # Open the GSR file.
try:
ddb_file = DdbFile(ddb_path)
except Exception:
@@ -378,38 +647,39 @@ def get_final_structure(dir_name: Path | str) -> Structure:
raise RuntimeError("Could not get final structure.")
-def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None:
- """Get report from abinit calculation.
+def get_event_report(
+ ofile: File, mpiabort_file: File | None = None
+) -> EventReport | None:
+ """
+ Get report from an ABINIT calculation.
- This analyzes the main output file for possible Errors or Warnings.
- It will check the presence of an MPIABORTFILE if not output file is found.
+ Analyzes the main output file for possible Errors or Warnings. Will check
+ the presence of an MPIABORTFILE if no output file is found.
Parameters
----------
ofile : File
- Output file to be parsed. Should be either the standard abinit
- output or the log file (stdout).
- mpiabort_file : File
+ Output file to be parsed. Should be either the standard ABINIT
+ output (run.abo) or the log file (stdout).
+ mpiabort_file : File or None
+ The MPI abort file to check for errors. Default is None.
Returns
-------
- EventReport
- Report of the abinit calculation or None if no output file exists.
+ EventReport or None
+ Report of the ABINIT calculation, or None if no output file exists.
"""
parser = events.EventsParser()
if not ofile.exists:
- if not mpiabort_file.exists:
+ if not mpiabort_file or not mpiabort_file.exists:
return None
- # ABINIT abort file without log!
-
return parser.parse(mpiabort_file.path)
try:
report = parser.parse(ofile.path)
- # Add events found in the ABI_MPIABORTFILE.
- if mpiabort_file.exists:
+ if mpiabort_file and mpiabort_file.exists:
logger.critical("Found ABI_MPIABORTFILE!")
abort_report = parser.parse(mpiabort_file.path)
if len(abort_report) == 0:
@@ -426,8 +696,59 @@ def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None:
else:
report.append(last_abort_event)
except (ValueError, RuntimeError, Exception) as exc: # noqa: BLE001
- # Return a report with an error entry with info on the exception.
logger.critical(f"{ofile}: Exception while parsing ABINIT events:\n {exc!s}")
return parser.report_exception(ofile.path, exc)
else:
return report
+
+
+def get_mrgddb_report(
+ logfile: str | Path,
+) -> dict:
+ """
+ Get report from MRGDDB utility.
+
+ Returns a dict with a "run_completed" key that is True if
+ "completed successfully" is present in the log.
+
+ Parameters
+ ----------
+ logfile : str or Path
+ Log file to be parsed (stdout from MRGDDB).
+
+ Returns
+ -------
+ dict
+ Dictionary with boolean "run_completed" key.
+ """
+ if not Path(logfile).exists:
+ return {"run_completed": False}
+ with open(str(logfile)) as f:
+ last_line = f.readlines()[-1]
+ return {"run_completed": "completed successfully" in last_line}
+
+
+def get_mrgdv_report(
+ logfile: str | Path,
+) -> dict:
+ """
+ Get report from MRGDV utility.
+
+ Returns a dict with a "run_completed" key that is True if
+ "Done" is present in the log.
+
+ Parameters
+ ----------
+ logfile : str or Path
+ Log file to be parsed (stdout from MRGDV).
+
+ Returns
+ -------
+ dict
+ Dictionary with boolean "run_completed" key.
+ """
+ if not Path(logfile).exists:
+ return {"run_completed": False}
+ with open(str(logfile)) as f:
+ last_line = f.readlines()[-1]
+ return {"run_completed": "Done" in last_line}
diff --git a/src/atomate2/abinit/utils/history.py b/src/atomate2/abinit/utils/history.py
index 4356019f78..f3c2de91cd 100644
--- a/src/atomate2/abinit/utils/history.py
+++ b/src/atomate2/abinit/utils/history.py
@@ -1,4 +1,4 @@
-"""Job history related objects."""
+"""Objects for tracking ABINIT job history and events."""
from __future__ import annotations
@@ -23,21 +23,40 @@
logger = logging.getLogger(__name__)
+__all__ = [
+ "JobEvent",
+ "JobHistory",
+]
+
class JobHistory(collections.deque, MSONable):
- """History class for tracking the creation and actions performed during a job.
-
- The objects provided should be MSONable, thus dicts, lists or MSONable objects.
- The expected items are dictionaries, transformations, corrections, autoparal,
- restart/reset and initializations (when factories will be handled).
- Possibly, the first item should contain information about the starting point
- of the job.
- This object will be forwarded during job restarts and resets, in order to keep
- track of the full history of the job.
+ """
+ History class for tracking the creation and actions performed during a job.
+
+ This class extends collections.deque to provide a chronological record of
+ events that occur during an ABINIT job execution, including initialization,
+ corrections, restarts, and finalization. All stored objects should be
+ MSONable (dicts, lists, or MSONable objects).
+
+ The history is forwarded during job restarts and resets to maintain a
+ complete record of the job's lifecycle.
+
+ Notes
+ -----
+ Expected items include dictionaries, transformations, corrections, autoparal
+ results, restart/reset events, and initializations. The first item typically
+ contains information about the starting point of the job.
"""
def as_dict(self) -> dict:
- """Create dictionary representation of the history."""
+ """
+ Create dictionary representation of the history.
+
+ Returns
+ -------
+ dict
+ Dictionary containing items list, @module, and @class.
+ """
items = [i.as_dict() if hasattr(i, "as_dict") else i for i in self]
return {
@@ -48,21 +67,49 @@ def as_dict(self) -> dict:
@classmethod
def from_dict(cls, d: dict) -> Self:
- """Create instance of the history from its dictionary representation."""
+ """
+ Create instance of the history from its dictionary representation.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary representation containing items list.
+
+ Returns
+ -------
+ Self
+ A JobHistory instance reconstructed from the dictionary.
+ """
dec = MontyDecoder()
return cls([dec.process_decoded(i) for i in d["items"]])
def log_initialization(
self, job: Job | Flow, initialization_info: Any | None = None
) -> None:
- """Log initialization information about the job."""
+ """
+ Log initialization information about the job.
+
+ Parameters
+ ----------
+ job : Job or Flow
+ The atomate2 job or flow being initialized.
+ initialization_info : Any or None
+ Additional initialization information. Default is None.
+ """
details = {"job_class": type(job).__name__}
if initialization_info:
details["initialization_info"] = initialization_info
self.append(JobEvent(JobEvent.INITIALIZED, details=details))
def log_corrections(self, corrections: Any | None) -> None:
- """Log corrections applied to the job."""
+ """
+ Log corrections applied to the job.
+
+ Parameters
+ ----------
+ corrections : Any or None
+ Correction information to be logged.
+ """
self.append(JobEvent(JobEvent.CORRECTIONS, corrections))
def log_restart(self) -> None:
@@ -74,7 +121,16 @@ def log_restart(self) -> None:
)
def log_start(self, workdir: Path | str | Directory, start_time: Any) -> None:
- """Log that the job has started."""
+ """
+ Log that the job has started.
+
+ Parameters
+ ----------
+ workdir : Path or str or Directory
+ Working directory of the job.
+ start_time : Any
+ Start time of the job.
+ """
self.append(
JobEvent(
JobEvent.START,
@@ -83,7 +139,14 @@ def log_start(self, workdir: Path | str | Directory, start_time: Any) -> None:
)
def log_end(self, workdir: Path | str | Directory) -> None:
- """Log that the job has ended."""
+ """
+ Log that the job has ended.
+
+ Parameters
+ ----------
+ workdir : Path or str or Directory
+ Working directory of the job.
+ """
self.append(
JobEvent(
JobEvent.END,
@@ -93,35 +156,92 @@ def log_end(self, workdir: Path | str | Directory) -> None:
@property
def num_restarts(self) -> int:
- """Get the number of restarts of the job."""
- # TODO: what happens if a job starts but does not end (e.g. killed by walltime)
- # how should we count the number of restarts ? do we need both START and
- # RESTART events ? One could assume there is one "start" and the following
- # are restarts.
- return len(
- self.get_events_by_types(JobEvent.RESTART)
- ) # [event for event in self if event.event_type == JobEvent.RESTART])
+ """
+ Get the number of restarts of the job.
+
+ Returns
+ -------
+ int
+ Number of times the job has been restarted.
+
+ Notes
+ -----
+ This counts only explicit RESTART events. Consider that if a job starts
+ but does not end (e.g., killed by walltime), the restart accounting may
+ not reflect all execution attempts. The relationship between START and
+ RESTART events is that typically there is one initial START, and
+ subsequent executions are logged as RESTARTs.
+ """
+ return len(self.get_events_by_types(JobEvent.RESTART))
@property
def run_number(self) -> int:
- """Get the number of the run."""
+ """
+ Get the number of the run.
+
+ Returns
+ -------
+ int
+ Number of times the job has been started.
+ """
return len(self.get_events_by_types(JobEvent.START))
@property
def prev_dir(self) -> str:
- """Get the last run directory."""
+ """
+ Get the last run directory.
+
+ Returns
+ -------
+ str
+ Path to the working directory of the most recent completed run.
+ """
return os.path.join(
self.get_events_by_types(JobEvent.END)[-1].details["workdir"]
)
+ @property
+ def prev_dirs(self) -> list[str]:
+ """
+ Get all previous run directories.
+
+ Returns
+ -------
+ list[str]
+ List of paths to all working directories except the current one.
+ """
+ return [
+ os.path.join(ievent.details["workdir"])
+ for ievent in self.get_events_by_types(JobEvent.START)[:-1]
+ ]
+
@property
def prev_outdir(self) -> str:
- """Get the output directory of the last run."""
+ """
+ Get the output directory of the last run.
+
+ Returns
+ -------
+ str
+ Path to the output directory of the most recent run.
+ """
return os.path.join(self.prev_dir, OUTDIR_NAME)
@property
def is_first_run(self) -> bool:
- """Determine if it is the first run of the job from the history."""
+ """
+ Determine if this is the first run of the job from the history.
+
+ Returns
+ -------
+ bool
+ True if this is the first run, False otherwise.
+
+ Raises
+ ------
+ RuntimeError
+ If called when the start of the job has not been logged yet.
+ """
nstart = len(self.get_events_by_types(JobEvent.START))
if nstart == 0:
raise RuntimeError(
@@ -130,15 +250,29 @@ def is_first_run(self) -> bool:
return nstart == 1
def log_autoparal(self, optconf: Any) -> None:
- """Log autoparal execution."""
+ """
+ Log autoparal execution.
+
+ Parameters
+ ----------
+ optconf : Any
+ Optimal configuration determined by autoparal.
+ """
self.append(JobEvent(JobEvent.AUTOPARAL, details={"optconf": optconf}))
def log_unconverged(self) -> None:
- """Log that the job is not converged."""
+ """Log that the job has not converged."""
self.append(JobEvent(JobEvent.UNCONVERGED))
def log_finalized(self, final_input: AbinitInput | None = None) -> None:
- """Log that the job is finalized."""
+ """
+ Log that the job is finalized.
+
+ Parameters
+ ----------
+ final_input : AbinitInput or None
+ The final ABINIT input used. Default is None.
+ """
details = {"total_run_time": self.get_total_run_time()}
if final_input:
details["final_input"] = final_input
@@ -147,9 +281,20 @@ def log_finalized(self, final_input: AbinitInput | None = None) -> None:
def log_converge_params(
self, unconverged_params: dict, abiinput: AbinitInput
) -> None:
- """Log the change of user-defined convergence parameters.
+ """
+ Log the change of user-defined convergence parameters.
- An example is the convergence with respect to dilatmx when relaxing a structure.
+ Parameters
+ ----------
+ unconverged_params : dict
+ Dictionary of parameter names and their new values.
+ abiinput : AbinitInput
+ The ABINIT input containing the old parameter values.
+
+ Notes
+ -----
+ An example is the convergence with respect to dilatmx when relaxing
+ a structure.
"""
params = {}
for param, new_value in unconverged_params.items():
@@ -160,7 +305,14 @@ def log_converge_params(
self.append(JobEvent(JobEvent.UNCONVERGED_PARAMS, details={"params": params}))
def log_error(self, exc: Any) -> None:
- """Log an error in the job."""
+ """
+ Log an error in the job.
+
+ Parameters
+ ----------
+ exc : Any
+ The exception that occurred.
+ """
tb = traceback.format_exc()
event_details = {"stacktrace": tb}
# If the exception is serializable, save its details
@@ -176,23 +328,43 @@ def log_error(self, exc: Any) -> None:
self.append(JobEvent(JobEvent.ERROR, details=event_details))
def log_abinit_stop(self, run_time: Any | None = None) -> None:
- """Log that abinit has stopped."""
+ """
+ Log that ABINIT has stopped.
+
+ Parameters
+ ----------
+ run_time : Any or None
+ The run time of the ABINIT execution. Default is None.
+ """
self.append(JobEvent(JobEvent.ABINIT_STOP, details={"run_time": run_time}))
def get_events_by_types(self, types: list | AbinitEvent) -> list:
- """Return the events in history of the selected types.
+ """
+ Return the events in history of the selected types.
Parameters
----------
- types
- Single type or list of types.
+ types : list or AbinitEvent
+ Single event type or list of event types to filter.
+
+ Returns
+ -------
+ list
+ List of JobEvent objects matching the specified types.
"""
types = types if isinstance(types, list | tuple) else [types]
return [e for e in self if e.event_type in types]
def get_total_run_time(self) -> Any:
- """Get the total run time based summing the abinit stop event run times."""
+ """
+ Get the total run time by summing ABINIT stop event run times.
+
+ Returns
+ -------
+ Any
+ Total run time accumulated across all ABINIT executions.
+ """
total_run_time = 0
for te in self.get_events_by_types(JobEvent.ABINIT_STOP):
run_time = te.details.get("run_time")
@@ -203,7 +375,38 @@ def get_total_run_time(self) -> Any:
class JobEvent(MSONable):
- """Object used to categorize the events in the JobHistory."""
+ """
+ Object used to categorize events in JobHistory.
+
+ Attributes
+ ----------
+ INITIALIZED : str
+ Event type for job initialization.
+ CORRECTIONS : str
+ Event type for corrections applied.
+ START : str
+ Event type for job start.
+ END : str
+ Event type for job end.
+ RESTART : str
+ Event type for job restart.
+ AUTOPARAL : str
+ Event type for autoparal execution.
+ UNCONVERGED : str
+ Event type for unconverged job.
+ FINALIZED : str
+ Event type for job finalization.
+ UNCONVERGED_PARAMS : str
+ Event type for unconverged parameter changes.
+ ERROR : str
+ Event type for errors.
+ ABINIT_STOP : str
+ Event type for ABINIT stop.
+ event_type : AbinitEvent
+ The type of this event.
+ details : Any or None
+ Additional details about the event.
+ """
INITIALIZED = "initialized"
CORRECTIONS = "corrections"
@@ -218,13 +421,34 @@ class JobEvent(MSONable):
ABINIT_STOP = "abinit stop"
def __init__(self, event_type: AbinitEvent, details: Any | None = None) -> None:
- # TODO: add when and where the JobEvent occurred ?
- """Construct JobEvent object."""
+ """
+ Initialize a JobEvent object.
+
+ Parameters
+ ----------
+ event_type : AbinitEvent
+ The type of event being logged.
+ details : Any or None
+ Additional details about the event. Default is None.
+
+ Notes
+ -----
+ Future enhancement could include timestamp and location information
+ about when and where the JobEvent occurred.
+ """
self.event_type = event_type
self.details = details
def as_dict(self) -> dict:
- """Create dictionary representation of the job event."""
+ """
+ Create dictionary representation of the job event.
+
+ Returns
+ -------
+ dict
+ Dictionary containing event_type, details (if present),
+ @module, and @class.
+ """
dct = {"event_type": self.event_type}
if self.details:
dct["details"] = jsanitize(self.details, strict=True)
@@ -234,7 +458,19 @@ def as_dict(self) -> dict:
@classmethod
def from_dict(cls, d: dict) -> Self:
- """Create instance of the job event from its dictionary representation."""
+ """
+ Create instance of the job event from its dictionary representation.
+
+ Parameters
+ ----------
+ d : dict
+ Dictionary representation containing event_type and optionally details.
+
+ Returns
+ -------
+ Self
+ A JobEvent instance reconstructed from the dictionary.
+ """
dec = MontyDecoder()
details = dec.process_decoded(d["details"]) if "details" in d else None
return cls(event_type=d["event_type"], details=details)
diff --git a/src/atomate2/abinit/utils/settings.py b/src/atomate2/abinit/utils/settings.py
index 31fa79d317..01e2bf2ee7 100644
--- a/src/atomate2/abinit/utils/settings.py
+++ b/src/atomate2/abinit/utils/settings.py
@@ -1,17 +1,28 @@
-"""Settings for abinit flows in atomate2."""
+"""Settings for ABINIT flows in atomate2."""
from typing import Any
from abipy.flowtk.tasks import TaskManager
+__all__ = ["get_abipy_manager"]
+
def get_abipy_manager(settings: Any) -> TaskManager:
- """Get abipy manager.
+ """
+ Get the AbiPy manager for managing ABINIT calculations.
+
+ Retrieves the TaskManager either from a file specified in settings or
+ from the user's default configuration.
Parameters
----------
- settings
- Abinit atomate2 settings.
+ settings : Any
+ ABINIT atomate2 settings containing ABIPY_MANAGER_FILE attribute.
+
+ Returns
+ -------
+ TaskManager
+ The AbiPy manager (TaskManager) object for managing ABINIT tasks.
"""
if settings.ABIPY_MANAGER_FILE:
return TaskManager.from_file(settings.ABIPY_MANAGER_FILE)
diff --git a/src/atomate2/cli/dev.py b/src/atomate2/cli/dev.py
index b869c1a448..1dffd20546 100644
--- a/src/atomate2/cli/dev.py
+++ b/src/atomate2/cli/dev.py
@@ -2,6 +2,7 @@
from __future__ import annotations
+import os
from typing import TYPE_CHECKING, Any
import click
@@ -296,7 +297,10 @@ def abinit_test_data(test_name: str, test_data_dir: str | None, force: bool) ->
from monty.serialization import dumpfn, loadfn
from monty.shutil import compress_dir
- from atomate2.abinit.schemas.core import AbinitTaskDocument
+ from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc
+ from atomate2.abinit.schemas.mrgddb import MrgddbTaskDoc
+ from atomate2.abinit.schemas.mrgdvdb import MrgdvdbTaskDoc
+ from atomate2.abinit.schemas.task import AbinitTaskDoc
from atomate2.common.files import copy_files
from atomate2.utils.path import strip_hostname
@@ -346,7 +350,7 @@ def _makedir(directory: Path, force_overwrite: bool) -> None:
outputs = loadfn("outputs.json")
task_labels = [
- o["output"].task_label for o in outputs if isinstance(o, AbinitTaskDocument)
+ o["output"].task_label for o in outputs if isinstance(o, AbinitTaskDoc)
]
if len(task_labels) != len(set(task_labels)):
@@ -369,10 +373,6 @@ def _fake_dirdata(
raise RuntimeError(f"Source directory {src_dirdata} does not exist")
dest_dirdata = dest_dir / dirdata_name
_makedir(dest_dirdata, force_overwrite=force_overwrite)
- empty_file = dest_dirdata / ".empty"
- empty_file.write_text(
- "Empty file for git to be able to have an empty directory"
- )
if include_files:
copy_files(
src_dirdata,
@@ -381,9 +381,17 @@ def _fake_dirdata(
allow_missing=allow_missing,
)
if include_fake_files:
- for fname in include_fake_files:
+ for fn in include_fake_files:
+ # let's be sure to catch outputs of perturbation tasks
+ fname = check_file_ext_pert(filename=fn, dirname=src_dirdata)
src_fpath = src_dirdata / fname
dest_fpath = dest_dirdata / fname
+ # let's remove out_DDB that were copied but could be a fake file
+ remove_copied_out_ddb(
+ filename=fn, dirname=dest_dirdata, src_dirname=src_dirdata
+ )
+ if dest_fpath.exists():
+ return
if not src_fpath.exists():
if allow_missing:
continue
@@ -397,6 +405,25 @@ def _fake_dirdata(
"File is not a symbolic link nor a regular file."
)
+ # can return out_DENxxx from the filename out_DEN and idem for out_1WFxxx
+ def check_file_ext_pert(filename: str | Path, dirname: str | Path) -> str | Path:
+ for file in os.listdir(dirname):
+ if str(filename) in file:
+ return file
+ return filename
+
+ # remove out_DDB from a given directory if the src out_DDB
+ # was not the output of a mrgddb task
+ def remove_copied_out_ddb(
+ filename: str | Path, dirname: Path, src_dirname: Path
+ ) -> None:
+ if str(filename) != "out_DDB":
+ return
+ path_mrgddb_in = src_dirname.parents[0] / "mrgddb.in"
+ path_out_ddb = dirname / filename
+ if not path_mrgddb_in.exists() and path_out_ddb.exists():
+ os.remove(path_out_ddb)
+
def _fake_dirs(
src_dir: Path,
dest_dir: Path,
@@ -426,14 +453,19 @@ def _fake_dirs(
)
for output in outputs:
- if not isinstance(output["output"], AbinitTaskDocument):
+ if (
+ not isinstance(output.output, AbinitTaskDoc)
+ and not isinstance(output.output, MrgddbTaskDoc)
+ and not isinstance(output.output, MrgdvdbTaskDoc)
+ and not isinstance(output.output, AnaddbTaskDoc)
+ ):
# this is not an Abinit job
continue
- job_name = output["output"].task_label
- orig_job_dir = Path(strip_hostname(output["output"].dir_name))
- folder_name = output["output"].task_label.replace("/", "_").replace(" ", "_")
- index_job = str(output["index"])
+ job_name = output.output.task_label
+ orig_job_dir = Path(strip_hostname(output.output.dir_name))
+ folder_name = output.output.task_label.replace("/", "_").replace(" ", "_")
+ index_job = str(output.index)
job_dir = test_dir / folder_name
_makedir(job_dir, force_overwrite=force)
@@ -477,9 +509,13 @@ def _fake_dirs(
input_dir,
include_files=[
"run.abi",
+ "mrgddb.in",
+ "mrgdv.in",
+ "anaddb.in",
"abinit_input.json",
+ "anaddb_input.json",
],
- allow_missing=False,
+ allow_missing=True,
)
_fake_dirs(
src_dir=orig_job_dir,
@@ -487,7 +523,14 @@ def _fake_dirs(
indata_files=None,
outdata_files=None,
tmpdata_files=None,
- indata_fake_files=["in_DEN", "in_WFK"],
+ indata_fake_files=[
+ "in_DEN",
+ "in_WFK",
+ "in_1WF",
+ "in_DDB",
+ "in_WFQ",
+ "in_POT",
+ ],
outdata_fake_files=None,
tmpdata_fake_files=None,
force_overwrite=force,
@@ -501,19 +544,26 @@ def _fake_dirs(
output_dir,
include_files=[
"run.abo",
- "run.err",
+ # "run.err",
"run.log",
],
- allow_missing=False,
+ allow_missing=True,
)
_fake_dirs(
src_dir=orig_job_dir,
dest_dir=output_dir,
indata_files=None,
- outdata_files=["out_GSR.nc", "out_FATBANDS.nc"],
+ outdata_files=["out_GSR.nc", "out_DDB", "out_anaddb.nc"],
tmpdata_files=None,
indata_fake_files=None,
- outdata_fake_files=["out_DEN", "out_WFK"],
+ outdata_fake_files=[
+ "out_DEN",
+ "out_WFK",
+ "out_1WF",
+ "out_WFQ",
+ "out_POT",
+ "out_dvdb",
+ ],
tmpdata_fake_files=None,
force_overwrite=force,
allow_missing=True,
@@ -558,7 +608,7 @@ def test_run_{test_name}(self, mock_abinit, abinit_test_dir, clean_dir):
from jobflow import run_locally
from pymatgen.core.structure import Structure
from monty.serialization import loadfn
- from atomate2.abinit.schemas.core import AbinitTaskDocument
+ from atomate2.abinit.schemas.core import AbinitTaskDoc
# load the initial structure, the maker and the ref_paths from the test_dir
test_dir = abinit_test_dir / {
@@ -577,7 +627,7 @@ def test_run_{test_name}(self, mock_abinit, abinit_test_dir, clean_dir):
# validation the outputs of the flow or job
output1 = responses[flow_or_job.uuid][1].output
- assert isinstance(output1, AbinitTaskDocument)
+ assert isinstance(output1, AbinitTaskDoc)
assert output1.structure == structure
assert output1.run_number == 1
"""
diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py
index 32bcbf2da2..d0c45ebf27 100644
--- a/src/atomate2/settings.py
+++ b/src/atomate2/settings.py
@@ -201,6 +201,7 @@ class Atomate2Settings(BaseSettings):
ABINIT_MPIRUN_CMD: str | None = Field(None, description="Mpirun command.")
ABINIT_CMD: str = Field("abinit", description="Abinit command.")
ABINIT_MRGDDB_CMD: str = Field("mrgddb", description="Mrgddb command.")
+ ABINIT_MRGDV_CMD: str = Field("mrgdv", description="Mrgdv command.")
ABINIT_ANADDB_CMD: str = Field("anaddb", description="Anaddb command.")
ABINIT_COPY_DEPS: bool = Field(
default=False,
@@ -217,6 +218,21 @@ class Atomate2Settings(BaseSettings):
ABINIT_MAX_RESTARTS: int = Field(
5, description="Maximum number of restarts of a job."
)
+ ABINIT_FILES_TO_DEL: list = Field(
+ ["*WFK*", "*1WF*", "*EVK*", "*EIG*", "*DEN*", "*OUT*", "*POT*", "*EBANDS*"],
+ description="Extension of the files deleted by \
+ 'abinit.files.del_gzip_files'. \
+ An empty list should be provided to avoid removing any files.",
+ )
+ ABINIT_HANDLE_UNSUCCESSFUL: str = Field(
+ "error",
+ description="Four-way toggle on what to do if the job looks OK but is actually"
+ " unconverged (either electronic or ionic). "
+ " - 'stop_children': mark job as COMPLETED, but stop children only. "
+ " - 'stop_flow': mark job as COMPLETED, but stop all jobs. "
+ " - 'continue': do nothing, continue with workflow as normal. "
+ " - 'error': throw an error (default).",
+ )
ASE_FORCEFIELD_USE_EMMET_MODELS: bool = Field(
default=False,
diff --git a/tests/abinit/conftest.py b/tests/abinit/conftest.py
index 476f0ecb82..bcd36b3b2e 100644
--- a/tests/abinit/conftest.py
+++ b/tests/abinit/conftest.py
@@ -1,17 +1,21 @@
from __future__ import annotations
+import gzip
import logging
+import shutil
from pathlib import Path
from typing import TYPE_CHECKING, Literal
import numpy as np
import pytest
+from abipy.abio.abivars import is_anaddb_var
from pymatgen.util.coord import find_in_coord_list_pbc
if TYPE_CHECKING:
from collections.abc import Sequence
from pymatgen.core.structure import Structure
+ from pytest import TempPathFactory
logger = logging.getLogger("atomate2")
@@ -19,6 +23,12 @@
_REF_PATHS = {}
_ABINIT_FILES = ("run.abi", "abinit_input.json")
_FAKE_RUN_ABINIT_KWARGS = {}
+_MRGDDB_FILES = "mrgddb.in"
+_FAKE_RUN_MRGDDB_KWARGS = {}
+_MRGDV_FILES = "mrgdv.in"
+_FAKE_RUN_MRGDV_KWARGS = {}
+_ANADDB_FILES = ("anaddb.in", "anaddb_input.json")
+_FAKE_RUN_ANADDB_KWARGS = {}
# Do this here to prevent issues with threaded CI runners
# In abipy, it's possible to have thread collisions in
@@ -29,12 +39,89 @@
@pytest.fixture(scope="session")
-def abinit_test_dir(test_dir):
+def abinit_test_dir(test_dir: Path) -> Path:
+ """
+ Get the ABINIT test directory.
+
+ Parameters
+ ----------
+ test_dir
+ The root test directory.
+
+ Returns
+ -------
+ Path
+ The ABINIT test directory path.
+ """
return test_dir / "abinit"
+@pytest.fixture(scope="session", autouse=True)
+def load_pseudos(abinit_test_dir: Path, tmp_path_factory: TempPathFactory):
+ """
+ Configure the pseudopotential repository root directory for tests.
+
+ Parameters
+ ----------
+ abinit_test_dir
+ The ABINIT test directory containing the pseudos subdirectory.
+ """
+ # Create a session-scoped temp directory
+ temp_dir = tmp_path_factory.mktemp("pseudos")
+ temp_dir = Path(temp_dir)
+
+ # Path to the compressed pseudos
+ compressed_pseudos_dir = abinit_test_dir / "pseudos"
+
+ # Iterate over all .gz files in subdirectories
+ for gz_file in compressed_pseudos_dir.glob("**/*.gz"):
+ # Recreate the relative path in the temp directory
+ relative_path = gz_file.relative_to(compressed_pseudos_dir)
+ target_dir = temp_dir / relative_path.parent
+ target_dir.mkdir(parents=True, exist_ok=True)
+
+ # Uncompress the file to the target directory
+ target_file = target_dir / relative_path.stem
+ with gzip.open(gz_file, "rb") as f_in, open(target_file, "wb") as f_out:
+ shutil.copyfileobj(f_in, f_out)
+
+ # Set the REPOS_ROOT to the temp directory
+ import abipy.flowtk.psrepos
+
+ abipy.flowtk.psrepos.REPOS_ROOT = str(temp_dir)
+ # Cleanup is automatic for tmp_path_factory
+
+
+@pytest.fixture(scope="session", autouse=True)
+def load_manager(abinit_test_dir: Path) -> None:
+ """
+ Configure the ABINIT task manager configuration directory for tests.
+
+ Parameters
+ ----------
+ abinit_test_dir
+ The ABINIT test directory containing the abipy subdirectory.
+ """
+ import abipy.flowtk.tasks
+
+ abipy.flowtk.tasks.TaskManager.USER_CONFIG_DIR = str(abinit_test_dir / "abipy")
+
+
@pytest.fixture(scope="session")
-def abinit_integration_tests(pytestconfig):
+def abinit_integration_tests(pytestconfig: pytest.Config) -> bool:
+ """
+ Get the ABINIT integration test flag from pytest configuration.
+
+ Parameters
+ ----------
+ pytestconfig
+ The pytest configuration object.
+
+ Returns
+ -------
+ bool
+ True if ABINIT integration tests are enabled, False otherwise.
+ """
return pytestconfig.getoption("abinit_integration")
@@ -52,8 +139,8 @@ def mock_abinit(monkeypatch, abinit_test_dir, abinit_integration_tests):
import atomate2.abinit.jobs.base
import atomate2.abinit.run
- # Wrap the write_abinit_input_set so that we can check inputs after calling it
- def wrapped_write_abinit_input_set(*args, **kwargs):
+ # Wrap write_abinit_input_set to check inputs after writing
+ def wrapped_write_abinit_input_set(*args, **kwargs) -> None:
from jobflow import CURRENT_JOB
name = CURRENT_JOB.job.name
@@ -70,8 +157,10 @@ def wrapped_write_abinit_input_set(*args, **kwargs):
)
if not abinit_integration_tests:
- # Mock abinit run (i.e. this will copy reference files)
- def mock_run_abinit(wall_time=None, start_time=None):
+ # Mock ABINIT run by copying reference output files
+ def mock_run_abinit(
+ wall_time: float | None = None, start_time: float | None = None
+ ) -> None:
from jobflow import CURRENT_JOB
name = CURRENT_JOB.job.name
@@ -83,7 +172,7 @@ def mock_run_abinit(wall_time=None, start_time=None):
monkeypatch.setattr(atomate2.abinit.run, "run_abinit", mock_run_abinit)
monkeypatch.setattr(atomate2.abinit.jobs.base, "run_abinit", mock_run_abinit)
- def _run(ref_paths, fake_run_abinit_kwargs=None):
+ def _run(ref_paths: dict, fake_run_abinit_kwargs: dict | None = None) -> None:
if fake_run_abinit_kwargs is None:
fake_run_abinit_kwargs = {}
_REF_PATHS.update(ref_paths)
@@ -96,7 +185,7 @@ def _run(ref_paths, fake_run_abinit_kwargs=None):
_FAKE_RUN_ABINIT_KWARGS.clear()
-def fake_run_abinit(ref_path: str | Path):
+def fake_run_abinit(ref_path: str | Path) -> None:
"""
Emulate running ABINIT.
@@ -112,14 +201,24 @@ def fake_run_abinit(ref_path: str | Path):
copy_abinit_outputs(ref_path)
- # pretend to run ABINIT by copying pre-generated outputs from reference dir
+ # Pretend to run ABINIT by copying pre-generated outputs from reference directory
logger.info("Generated fake ABINIT outputs")
def check_abinit_inputs(
ref_path: str | Path,
check_inputs: Sequence[Literal["run.abi"]] = _ABINIT_FILES,
-):
+) -> None:
+ """
+ Verify ABINIT input files against reference inputs.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing input files.
+ check_inputs
+ Sequence of input file names to check.
+ """
ref_path = Path(ref_path)
if "run.abi" in check_inputs:
@@ -131,7 +230,15 @@ def check_abinit_inputs(
logger.info("Verified inputs successfully")
-def check_run_abi(ref_path: str | Path):
+def check_run_abi(ref_path: str | Path) -> None:
+ """
+ Verify run.abi input file against reference.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing the reference run.abi file.
+ """
from abipy.abio.abivars import AbinitInputFile
from monty.io import zopen
@@ -140,10 +247,9 @@ def check_run_abi(ref_path: str | Path):
with zopen(ref_path / "inputs" / "run.abi.gz", "rt", encoding="utf-8") as file:
ref_str = file.read()
ref = AbinitInputFile.from_string(ref_str)
- # Ignore the pseudos as the directory depends on the pseudo root directory
- # diffs = user.get_differences(ref, ignore_vars=["pseudos"])
- diffs = _get_differences_tol(user, ref, ignore_vars=["pseudos"])
- # TODO: should we still add some check on the pseudos here ?
+ # Ignore pseudos and pp_dirpath as they depend on the pseudo root directory
+ diffs = user.get_differences(ref, ignore_vars=["pseudos", "pp_dirpath"])
+ # TODO: Should we still add some check on the pseudos here?
assert diffs == [], f"'run.abi' is different from reference: \n{diffs}"
@@ -151,23 +257,37 @@ def check_run_abi(ref_path: str | Path):
def check_equivalent_frac_coords(
struct: Structure,
struct_ref: Structure,
- atol=1e-3,
+ atol: float = 1e-3,
) -> None:
- """Check that the frac. coords. of two structures are equivalent (includes pbc)."""
+ """
+ Check that the fractional coordinates of two structures are equivalent.
+
+ This function verifies that all sites in the structure match the reference
+ structure's sites within a tolerance, accounting for periodic boundary conditions
+ (PBC). Site ordering is not required to match.
+ Parameters
+ ----------
+ struct
+ The structure to check.
+ struct_ref
+ The reference structure.
+ atol
+ Absolute tolerance for coordinate comparison.
+ """
user_frac_coords = struct.frac_coords
ref_frac_coords = struct_ref.frac_coords
# In some cases, the ordering of sites can change when copying input files.
# To account for this, we check that the sites are the same, within a tolerance,
- # while accounting for PBC.
+ # while accounting for periodic boundary conditions.
coord_match = [
len(find_in_coord_list_pbc(ref_frac_coords, coord, atol=atol)) > 0
for coord in user_frac_coords
]
assert all(coord_match), (
- f"The two structures have different frac. coords: \
- {user_frac_coords} vs. {ref_frac_coords}."
+ f"The two structures have different frac. coords: "
+ f"{user_frac_coords} vs. {ref_frac_coords}."
)
@@ -177,8 +297,20 @@ def check_equivalent_znucl_typat(
typat_a: list | np.ndarray,
typat_b: list | np.ndarray,
) -> None:
- """Check that the elements and their number of atoms are equivalent."""
+ """
+ Check that the elements and their counts are equivalent between two structures.
+ Parameters
+ ----------
+ znucl_a
+ Atomic numbers from the first structure.
+ znucl_b
+ Atomic numbers from the second structure.
+ typat_a
+ Atom types from the first structure.
+ typat_b
+ Atom types from the second structure.
+ """
sorted_znucl_a = sorted(znucl_a, reverse=True)
sorted_znucl_b = sorted(znucl_b, reverse=True)
assert sorted_znucl_a == sorted_znucl_b, (
@@ -192,12 +324,20 @@ def check_equivalent_znucl_typat(
list(typat_b).count(list(znucl_b).index(s) + 1) for s in sorted_znucl_b
]
assert count_sorted_znucl_a == count_sorted_znucl_b, (
- f"The number of same elements is different: \
- {count_sorted_znucl_a} vs. {count_sorted_znucl_b}"
+ f"The number of same elements is different: "
+ f"{count_sorted_znucl_a} vs. {count_sorted_znucl_b}"
)
-def check_abinit_input_json(ref_path: str | Path):
+def check_abinit_input_json(ref_path: str | Path) -> None:
+ """
+ Verify abinit_input.json against reference.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing the reference abinit_input.json file.
+ """
from abipy.abio.inputs import AbinitInput
from monty.serialization import loadfn
@@ -228,14 +368,424 @@ def check_abinit_input_json(ref_path: str | Path):
assert user.runlevel == ref.runlevel, f"{user.runlevel = } versus {ref.runlevel = }"
-def clear_abinit_files():
+def clear_abinit_files() -> None:
+ """Remove ABINIT output files from the current directory."""
for abinit_file in ("run.abo",):
if Path(abinit_file).exists():
Path(abinit_file).unlink()
logger.info("Cleared abinit files.")
-def copy_abinit_outputs(ref_path: str | Path):
+@pytest.fixture
+def mock_mrgddb(mocker, abinit_test_dir, abinit_integration_tests):
+ """
+ This fixture allows one to mock running Mrgddb.
+
+ It works by monkeypatching (replacing) calls to run_mrgddb.
+
+ The primary idea is that instead of running Mrgddb to generate the output files,
+ reference files will be copied into the directory instead.
+ """
+ import atomate2.abinit.files
+ import atomate2.abinit.jobs.mrgddb
+ import atomate2.abinit.run
+
+ # Wrap write_mrgddb_input_set to check inputs after writing
+ def wrapped_write_mrgddb_input_set(*args, **kwargs) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+
+ atomate2.abinit.files.write_mrgddb_input_set(*args, **kwargs)
+ check_mrgddb_inputs(ref_path)
+
+ mocker.patch.object(
+ atomate2.abinit.jobs.mrgddb,
+ "write_mrgddb_input_set",
+ wrapped_write_mrgddb_input_set,
+ )
+
+ if not abinit_integration_tests:
+ # Mock mrgddb run by copying reference output files
+ def mock_run_mrgddb(
+ wall_time: float | None = None, start_time: float | None = None
+ ) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+ check_mrgddb_inputs(ref_path)
+ fake_run_abinit(ref_path)
+
+ mocker.patch.object(atomate2.abinit.run, "run_mrgddb", mock_run_mrgddb)
+ mocker.patch.object(atomate2.abinit.jobs.mrgddb, "run_mrgddb", mock_run_mrgddb)
+
+ def _run(ref_paths: dict, fake_run_mrgddb_kwargs: dict | None = None) -> None:
+ if fake_run_mrgddb_kwargs is None:
+ fake_run_mrgddb_kwargs = {}
+ _REF_PATHS.update(ref_paths)
+ _FAKE_RUN_MRGDDB_KWARGS.update(fake_run_mrgddb_kwargs)
+
+ yield _run
+
+ mocker.stopall()
+ _REF_PATHS.clear()
+ _FAKE_RUN_MRGDDB_KWARGS.clear()
+
+
+def check_mrgddb_inputs(
+ ref_path: str | Path,
+ check_inputs: Sequence[Literal["mrgddb.in"]] = _MRGDDB_FILES,
+) -> None:
+ """
+ Verify mrgddb input files against reference inputs.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing input files.
+ check_inputs
+ Sequence of input file names to check.
+ """
+ ref_path = Path(ref_path)
+
+ if "mrgddb.in" in check_inputs:
+ from monty.io import zopen
+
+ with open("mrgddb.in") as file:
+ str_in = file.readlines()
+ str_in.pop(1) # Remove second line (DDB output path)
+
+ with zopen(
+ ref_path / "inputs" / "mrgddb.in.gz", "rt", encoding="utf-8"
+ ) as file:
+ ref_str = file.readlines()
+ ref_str.pop(1) # Remove second line (DDB output path)
+
+ assert str_in[1] == ref_str[1], "'mrgddb.in' is different from reference."
+
+ str_in.pop(1)
+ ref_str.pop(1)
+
+ # Only keep the "outdata/out_DDB\n" from the path for comparison
+ for i, _ in enumerate(str_in):
+ str_in[i] = str_in[i][-16:]
+ ref_str[i] = ref_str[i][-16:]
+
+ assert str_in == ref_str, "'mrgddb.in' is different from reference."
+
+ logger.info("Verified inputs successfully")
+
+
+@pytest.fixture
+def mock_mrgdvdb(mocker, abinit_test_dir, abinit_integration_tests):
+ """
+ This fixture allows one to mock running Mrgdvdb.
+
+ It works by monkeypatching (replacing) calls to run_mrgdv.
+
+ The primary idea is that instead of running Mrgdvdb to generate the output files,
+ reference files will be copied into the directory instead.
+ """
+ import atomate2.abinit.files
+ import atomate2.abinit.jobs.mrgdv
+ import atomate2.abinit.run
+
+ # Wrap write_mrgdv_input_set to check inputs after writing
+ def wrapped_write_mrgdv_input_set(*args, **kwargs) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+
+ atomate2.abinit.files.write_mrgdv_input_set(*args, **kwargs)
+ check_mrgdv_inputs(ref_path)
+
+ mocker.patch.object(
+ atomate2.abinit.jobs.mrgdv,
+ "write_mrgdv_input_set",
+ wrapped_write_mrgdv_input_set,
+ )
+
+ if not abinit_integration_tests:
+ # Mock mrgdv run by copying reference output files
+ def mock_run_mrgdv(
+ wall_time: float | None = None, start_time: float | None = None
+ ) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+ check_mrgdv_inputs(ref_path)
+ fake_run_abinit(ref_path)
+
+ mocker.patch.object(atomate2.abinit.run, "run_mrgdv", mock_run_mrgdv)
+ mocker.patch.object(atomate2.abinit.jobs.mrgdv, "run_mrgdv", mock_run_mrgdv)
+
+ def _run(ref_paths: dict, fake_run_mrgdv_kwargs: dict | None = None) -> None:
+ if fake_run_mrgdv_kwargs is None:
+ fake_run_mrgdv_kwargs = {}
+ _REF_PATHS.update(ref_paths)
+ _FAKE_RUN_MRGDV_KWARGS.update(fake_run_mrgdv_kwargs)
+
+ yield _run
+
+ mocker.stopall()
+ _REF_PATHS.clear()
+ _FAKE_RUN_MRGDV_KWARGS.clear()
+
+
+def check_mrgdv_inputs(
+ ref_path: str | Path,
+ check_inputs: Sequence[Literal["mrgdv.in"]] = _MRGDV_FILES,
+) -> None:
+ """
+ Verify mrgdv input files against reference inputs.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing input files.
+ check_inputs
+ Sequence of input file names to check.
+ """
+ ref_path = Path(ref_path)
+
+ if "mrgdv.in" in check_inputs:
+ from monty.io import zopen
+
+ with open("mrgdv.in") as file:
+ str_in = file.readlines()
+ str_in.pop(1) # Remove second line (POT output path)
+
+ with zopen(ref_path / "inputs" / "mrgdv.in.gz", "rt", encoding="utf-8") as file:
+ ref_str = file.readlines()
+ ref_str.pop(1) # Remove second line (POT output path)
+
+ assert str_in[1] == ref_str[1], "'mrgdv.in' is different from reference."
+
+ str_in.pop(1)
+ ref_str.pop(1)
+
+ # Only keep the "outdata/out_POT*\n" from the path for comparison
+ for i, _ in enumerate(str_in):
+ str_in[i] = "/".join(str_in[i].split("/")[-2:])
+ ref_str[i] = "/".join(ref_str[i].split("/")[-2:])
+
+ assert str_in == ref_str, "'mrgdv.in' is different from reference."
+
+ logger.info("Verified inputs successfully")
+
+
+@pytest.fixture
+def mock_anaddb(mocker, abinit_test_dir, abinit_integration_tests):
+ """
+ This fixture allows one to mock running Anaddb.
+
+ It works by monkeypatching (replacing) calls to run_anaddb.
+
+ The primary idea is that instead of running Anaddb to generate the output files,
+ reference files will be copied into the directory instead.
+ """
+ import atomate2.abinit.files
+ import atomate2.abinit.jobs.anaddb
+ import atomate2.abinit.run
+
+ # Wrap write_anaddb_input_set to check inputs after writing
+ def wrapped_write_anaddb_input_set(*args, **kwargs) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+
+ atomate2.abinit.files.write_anaddb_input_set(*args, **kwargs)
+ check_anaddb_inputs(ref_path)
+
+ mocker.patch.object(
+ atomate2.abinit.jobs.anaddb,
+ "write_anaddb_input_set",
+ wrapped_write_anaddb_input_set,
+ )
+
+ if not abinit_integration_tests:
+ # Mock anaddb run by copying reference output files
+ def mock_run_anaddb(
+ wall_time: float | None = None, start_time: float | None = None
+ ) -> None:
+ from jobflow import CURRENT_JOB
+
+ name = CURRENT_JOB.job.name
+ index = CURRENT_JOB.job.index
+ ref_path = abinit_test_dir / _REF_PATHS[name][str(index)]
+ check_anaddb_inputs(ref_path)
+ fake_run_abinit(ref_path)
+
+ mocker.patch.object(atomate2.abinit.run, "run_anaddb", mock_run_anaddb)
+ mocker.patch.object(atomate2.abinit.jobs.anaddb, "run_anaddb", mock_run_anaddb)
+
+ def _run(ref_paths: dict, fake_run_anaddb_kwargs: dict | None = None) -> None:
+ if fake_run_anaddb_kwargs is None:
+ fake_run_anaddb_kwargs = {}
+ _REF_PATHS.update(ref_paths)
+ _FAKE_RUN_ANADDB_KWARGS.update(fake_run_anaddb_kwargs)
+
+ yield _run
+
+ mocker.stopall()
+ _REF_PATHS.clear()
+ _FAKE_RUN_ANADDB_KWARGS.clear()
+
+
+def check_anaddb_inputs(
+ ref_path: str | Path,
+ check_inputs: Sequence[Literal["anaddb.in"]] = _ANADDB_FILES,
+) -> None:
+ """
+ Verify anaddb input files against reference inputs.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing input files.
+ check_inputs
+ Sequence of input file names to check.
+ """
+ ref_path = Path(ref_path)
+
+ if "anaddb.in" in check_inputs:
+ check_anaddb_in(ref_path)
+
+ if "anaddb_input.json" in check_inputs:
+ check_anaddb_input_json(ref_path)
+
+ logger.info("Verified inputs successfully")
+
+
+def convert_file_to_dict(file_path: str) -> dict:
+ """
+ Convert an anaddb input file to a dictionary.
+
+ Parameters
+ ----------
+ file_path
+ Path to the anaddb input file (can be gzipped).
+
+ Returns
+ -------
+ dict
+ Dictionary representation of the anaddb input file.
+ """
+ from monty.io import zopen
+
+ result_dict: dict = {}
+
+ if file_path.endswith(".gz"):
+ file_opener = zopen
+ mode = "rt" # Read text mode for gzip
+ else:
+ file_opener = open
+ mode = "r"
+
+ with file_opener(file_path, mode) as file:
+ current_key = None
+ for line in file:
+ if "#" in line or len(line) == 1:
+ continue
+ sl = line.strip().split(" ", 1)
+ if is_anaddb_var(sl[0]) and len(sl) > 1:
+ try:
+ result_dict[sl[0]] = int(sl[1])
+ except ValueError:
+ result_dict[sl[0]] = sl[1]
+ elif is_anaddb_var(sl[0]) and len(sl) == 1:
+ current_key = sl[0]
+ result_dict[current_key] = []
+ elif current_key is not None:
+ result_dict[current_key].append([float(t) for t in line.split()])
+ return result_dict
+
+
+def check_anaddb_in(ref_path: str | Path) -> None:
+ """
+ Verify anaddb.in input file against reference.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing the reference anaddb.in file.
+ """
+ user = convert_file_to_dict("anaddb.in")
+ ref = convert_file_to_dict(str(ref_path / "inputs" / "anaddb.in.gz"))
+ assert user == ref, "'anaddb.in' is different from reference."
+
+
+def check_anaddb_input_json(ref_path: str | Path) -> None:
+ """
+ Verify anaddb_input.json against reference.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing the reference anaddb_input.json file.
+ """
+ from abipy.abio.inputs import AnaddbInput
+ from monty.serialization import loadfn
+
+ user = loadfn("anaddb_input.json")
+ assert isinstance(user, AnaddbInput)
+ user_abivars = user.structure.to_abivars()
+
+ ref = loadfn(ref_path / "inputs" / "anaddb_input.json.gz")
+ ref_abivars = ref.structure.to_abivars()
+
+ # Check structure
+ check_equivalent_frac_coords(user.structure, ref.structure)
+ check_equivalent_znucl_typat(
+ user_abivars["znucl"],
+ ref_abivars["znucl"],
+ user_abivars["typat"],
+ ref_abivars["typat"],
+ )
+
+ for k, user_v in user_abivars.items():
+ if k in ["xred", "znucl", "typat"]:
+ continue
+ assert k in ref_abivars, f"{k = } is not a key of the reference input."
+ ref_v = ref_abivars[k]
+ if isinstance(user_v, str):
+ assert user_v == ref_v, f"{k = }-->{user_v = } versus {ref_v = }"
+ else:
+ assert np.allclose(user_v, ref_v), f"{k = }-->{user_v = } versus {ref_v = }"
+
+ # Check anaddb input
+ user_args = dict(user.as_dict()["anaddb_args"])
+ ref_args = dict(ref.as_dict()["anaddb_args"])
+ for k, user_v in user_args.items():
+ assert k in ref_args, f"{k = } is not a key of the reference input."
+ ref_v = ref_args[k]
+ if isinstance(user_v, str):
+ assert user_v == ref_v, f"{k = }-->{user_v = } versus {ref_v = }"
+ elif user_v is None and ref_v is None:
+ continue
+ else:
+ assert np.allclose(user_v, ref_v), f"{k = }-->{user_v = } versus {ref_v = }"
+
+
+def copy_abinit_outputs(ref_path: str | Path) -> None:
+ """
+ Copy ABINIT output files from reference directory to current directory.
+
+ Parameters
+ ----------
+ ref_path
+ Path to reference directory containing output files in the outputs subdirectory.
+ """
import shutil
from monty.shutil import decompress_file
@@ -248,95 +798,10 @@ def copy_abinit_outputs(ref_path: str | Path):
decompress_file(output_file.name)
for data_dir in ("indata", "outdata", "tmpdata"):
ref_data_dir = output_path / data_dir
+ if not ref_data_dir.exists():
+ # means this ref dir was empty and thus removed
+ continue
for file in ref_data_dir.iterdir():
if file.is_file():
shutil.copy(file, data_dir)
decompress_file(str(Path(data_dir, file.name)))
-
-
-# Patch to allow for a tolerance in the comparison of the ABINIT input variables
-# TODO: remove once new version of Abipy is released
-def _get_differences_tol(
- abi1, abi2, ignore_vars=None, rtol=1e-5, atol=1e-12
-) -> list[str]:
- """
- Get the differences between this AbinitInputFile and another.
- Allow tolerance for floats.
- """
- diffs = []
- to_ignore = {
- "acell",
- "angdeg",
- "rprim",
- "ntypat",
- "natom",
- "znucl",
- "typat",
- "xred",
- "xcart",
- "xangst",
- }
- if ignore_vars is not None:
- to_ignore.update(ignore_vars)
- if abi1.ndtset != abi2.ndtset:
- diffs.append(
- f"Number of datasets in this file is {abi1.ndtset} "
- f"while other file has {abi2.ndtset} datasets."
- )
- return diffs
- for idataset, self_dataset in enumerate(abi1.datasets):
- other_dataset = abi2.datasets[idataset]
- if self_dataset.structure != other_dataset.structure:
- diffs.append("Structures are different.")
- self_dataset_dict = dict(self_dataset)
- other_dataset_dict = dict(other_dataset)
- for k in to_ignore:
- self_dataset_dict.pop(k, None)
- other_dataset_dict.pop(k, None)
- common_keys = set(self_dataset_dict.keys()).intersection(
- other_dataset_dict.keys()
- )
- self_only_keys = set(self_dataset_dict.keys()).difference(
- other_dataset_dict.keys()
- )
- other_only_keys = set(other_dataset_dict.keys()).difference(
- self_dataset_dict.keys()
- )
- if self_only_keys:
- diffs.append(
- f"The following variables are in this file but not in other: "
- f"{', '.join([str(k) for k in self_only_keys])}"
- )
- if other_only_keys:
- diffs.append(
- f"The following variables are in other file but not in this one: "
- f"{', '.join([str(k) for k in other_only_keys])}"
- )
- for k in common_keys:
- val1 = self_dataset_dict[k]
- val2 = other_dataset_dict[k]
- matched = False
- if isinstance(val1, str):
- if val1.endswith(" Ha"):
- val1 = val1.replace(" Ha", "")
- if val1.count(".") <= 1 and val1.replace(".", "").isdecimal():
- val1 = float(val1)
-
- if isinstance(val2, str):
- if val2.endswith(" Ha"):
- val2 = val2.replace(" Ha", "")
- if val2.count(".") <= 1 and val2.replace(".", "").isdecimal():
- val2 = float(val2)
-
- if isinstance(val1, float):
- matched = pytest.approx(val1, rel=rtol, abs=atol) == val2
- else:
- matched = self_dataset_dict[k] == other_dataset_dict[k]
-
- if not matched:
- diffs.append(
- f"The variable '{k}' is different in the two files:\n"
- f" - this file: '{self_dataset_dict[k]}'\n"
- f" - other file: '{other_dataset_dict[k]}'"
- )
- return diffs
diff --git a/tests/abinit/flows/test_core.py b/tests/abinit/flows/test_core.py
index c6569f136e..96efc207c9 100644
--- a/tests/abinit/flows/test_core.py
+++ b/tests/abinit/flows/test_core.py
@@ -1,35 +1,74 @@
-def test_band_structure_run_silicon(mock_abinit, abinit_test_dir, clean_dir):
+from collections.abc import Callable
+from pathlib import Path
+
+
+def test_band_structure_run_silicon(
+ mock_abinit: Callable, abinit_test_dir: Path, clean_dir: Path
+) -> None:
+ """
+ Test the BandStructureMaker for silicon band structure calculation.
+
+ This test verifies that the band structure flow maker correctly executes
+ all necessary calculations including SCF, NSCF, and band structure jobs.
+
+ Parameters
+ ----------
+ mock_abinit
+ Fixture to mock ABINIT runs.
+ abinit_test_dir
+ Path to the ABINIT test directory.
+ clean_dir
+ Fixture to provide a clean working directory.
+ """
from jobflow import run_locally
from monty.serialization import loadfn
from pymatgen.core.structure import Structure
- # load the initial structure, the maker and the ref_paths from the test_dir
+ # Load the initial structure, maker, and reference paths from test directory
test_dir = abinit_test_dir / "flows" / "core" / "BandStructureMaker" / "silicon"
structure = Structure.from_file(test_dir / "initial_structure.json.gz")
maker_info = loadfn(test_dir / "maker.json.gz")
maker = maker_info["maker"]
ref_paths = loadfn(test_dir / "ref_paths.json.gz")
+ # Setup mock fixture with reference paths
mock_abinit(ref_paths)
- # make the flow or job, run it and ensure that it finished running successfully
+ # Create and run the flow locally, ensuring successful completion
flow_or_job = maker.make(structure)
responses = run_locally(
flow_or_job, create_folders=True, ensure_success=True, raise_immediately=True
)
- # validation the outputs of the flow or job
+ # Validate the number of jobs executed (expected: 3 jobs)
assert len(responses) == 3
for job, _parents in flow_or_job.iterflow():
assert len(responses[job.uuid]) == 1
-def test_relax_run_silicon_standard(mock_abinit, abinit_test_dir, clean_dir):
+def test_relax_run_silicon_standard(
+ mock_abinit: Callable, abinit_test_dir: Path, clean_dir: Path
+) -> None:
+ """
+ Test the RelaxFlowMaker for standard silicon relaxation.
+
+ This test verifies that the relaxation flow maker correctly executes
+ the standard relaxation workflow for silicon.
+
+ Parameters
+ ----------
+ mock_abinit
+ Fixture to mock ABINIT runs.
+ abinit_test_dir
+ Path to the ABINIT test directory.
+ clean_dir
+ Fixture to provide a clean working directory.
+ """
from jobflow import run_locally
from monty.serialization import loadfn
from pymatgen.core.structure import Structure
- # load the initial structure, the maker and the ref_paths from the test_dir
+ # Load the initial structure, maker, and reference paths from test directory
test_dir = (
abinit_test_dir / "flows" / "core" / "RelaxFlowMaker" / "silicon_standard"
)
@@ -38,29 +77,46 @@ def test_relax_run_silicon_standard(mock_abinit, abinit_test_dir, clean_dir):
maker = maker_info["maker"]
ref_paths = loadfn(test_dir / "ref_paths.json.gz")
+ # Setup mock fixture with reference paths
mock_abinit(ref_paths)
- # make the flow or job, run it and ensure that it finished running successfully
+ # Create and run the flow locally, ensuring successful completion
flow_or_job = maker.make(structure)
responses = run_locally(
flow_or_job, create_folders=True, ensure_success=True, raise_immediately=True
)
- # validation the outputs of the flow or job
+ # Validate the number of jobs executed (expected: 2 jobs)
assert len(responses) == 2
for job, _parents in flow_or_job.iterflow():
assert len(responses[job.uuid]) == 1
-def test_relax_ion_ioncell_relaxation():
+def test_relax_ion_ioncell_relaxation() -> None:
+ """
+ Test the ion_ioncell_relaxation class method of RelaxFlowMaker.
+
+ This test verifies that the ion_ioncell_relaxation factory method correctly
+ creates a RelaxFlowMaker with two relaxation makers (ion and ion+cell) and
+ that user ABINIT settings are properly propagated to both makers.
+ """
from atomate2.abinit.flows.core import RelaxFlowMaker
+ # Define custom ABINIT settings
settings = {"nband": 100}
+
+ # Create RelaxFlowMaker with ion and ion+cell relaxation stages
maker = RelaxFlowMaker.ion_ioncell_relaxation(user_abinit_settings=settings)
+
+ # Verify that two relaxation makers were created
assert len(maker.relaxation_makers) == 2
+
+ # Verify that user settings were applied to the first relaxation maker (ion)
assert (
maker.relaxation_makers[0].input_set_generator.user_abinit_settings == settings
)
+
+ # Verify that user settings were applied to the second relaxation maker (ion+cell)
assert (
maker.relaxation_makers[1].input_set_generator.user_abinit_settings == settings
)
diff --git a/tests/abinit/flows/test_dfpt_core.py b/tests/abinit/flows/test_dfpt_core.py
new file mode 100644
index 0000000000..77d7b4c0d6
--- /dev/null
+++ b/tests/abinit/flows/test_dfpt_core.py
@@ -0,0 +1,156 @@
+import logging
+from collections.abc import Callable
+from pathlib import Path
+from shutil import which
+
+import pytest
+
+logger = logging.getLogger("atomate2")
+
+
+@pytest.mark.skipif(
+ which("abinit") is None, reason="abinit must be installed to run this test."
+)
+def test_run_silicon_carbide_shg(
+ mock_abinit: Callable,
+ mock_mrgddb: Callable,
+ mock_anaddb: Callable,
+ abinit_test_dir: Path,
+ clean_dir: Path,
+) -> None:
+ """
+ Test the ShgFlowMaker for silicon carbide second-harmonic generation (SHG).
+
+ This test verifies that the SHG flow maker correctly executes all necessary
+ DFPT calculations including SCF, DDK, DDE, DTE perturbations, DDB merging,
+ and ANADDB post-processing.
+
+ Parameters
+ ----------
+ mock_abinit
+ Fixture to mock ABINIT runs.
+ mock_mrgddb
+ Fixture to mock mrgddb runs.
+ mock_anaddb
+ Fixture to mock anaddb runs.
+ abinit_test_dir
+ Path to the ABINIT test directory.
+ clean_dir
+ Fixture to provide a clean working directory.
+ """
+ from jobflow import run_locally
+ from monty.serialization import loadfn
+ from pymatgen.core.structure import Structure
+
+ from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc
+
+ # Load the initial structure, maker, and reference paths from test directory
+ test_dir = (
+ abinit_test_dir / "flows" / "dfpt_core" / "ShgFlowMaker" / "silicon_carbide_shg"
+ )
+ structure = Structure.from_file(test_dir / "initial_structure.json.gz")
+ maker_info = loadfn(test_dir / "maker.json.gz")
+ maker = maker_info["maker"]
+ ref_paths = loadfn(test_dir / "ref_paths.json.gz")
+
+ # Setup mock fixtures with reference paths
+ mock_abinit(ref_paths)
+ mock_mrgddb(ref_paths)
+ mock_anaddb(ref_paths)
+
+ # Create and run the flow locally, ensuring successful completion
+ flow_or_job = maker.make(structure)
+ responses = run_locally(flow_or_job, create_folders=True, ensure_success=True)
+
+ # Validate the number of jobs executed
+ # Expected: 1 SCF + 3 DDK + 1 generate_perts + 3 DDE + 4 DTE + 1 mrgddb + 1 anaddb
+ assert len(responses) == 14
+
+ # Verify each job in the flow
+ for job, _ in flow_or_job.iterflow():
+ if job.name == "generate_perts":
+ # List of 2 objects: the first is the flow that replaces the job
+ # and the second is the output associated to the flow
+ assert len(responses[job.uuid]) == 2
+ continue
+ assert len(responses[job.uuid]) == 1
+ if job.name == "Anaddb":
+ output1 = responses[job.uuid][1].output
+ assert isinstance(output1, AnaddbTaskDoc)
+
+
+def test_run_si_phonon_band_structure(
+ mock_abinit: Callable,
+ mock_mrgddb: Callable,
+ mock_mrgdvdb: Callable,
+ mock_anaddb: Callable,
+ abinit_test_dir: Path,
+ clean_dir: Path,
+) -> None:
+ """
+ Test the PhononMaker for silicon phonon band structure calculation.
+
+ This test verifies that the phonon flow maker correctly executes all necessary
+ DFPT calculations including SCF, DDK, DDE, WFQ, phonon perturbations, DDB merging,
+ POT file merging, and ANADDB post-processing for phonon bands and DOS.
+
+ Parameters
+ ----------
+ mock_abinit
+ Fixture to mock ABINIT runs.
+ mock_mrgddb
+ Fixture to mock mrgddb runs.
+ mock_mrgdvdb
+ Fixture to mock mrgdv runs.
+ mock_anaddb
+ Fixture to mock anaddb runs.
+ abinit_test_dir
+ Path to the ABINIT test directory.
+ clean_dir
+ Fixture to provide a clean working directory.
+ """
+ from jobflow import run_locally
+ from monty.serialization import loadfn
+ from pymatgen.core.structure import Structure
+
+ from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc
+
+ # Load the initial structure, maker, and reference paths from test directory
+ test_dir = (
+ abinit_test_dir
+ / "flows"
+ / "dfpt_core"
+ / "PhononMaker"
+ / "Si_phonon_bandstructure"
+ )
+ structure = Structure.from_file(test_dir / "initial_structure.json.gz")
+ maker_info = loadfn(test_dir / "maker.json.gz")
+ maker = maker_info["maker"]
+ ref_paths = loadfn(test_dir / "ref_paths.json.gz")
+
+ # Setup mock fixtures with reference paths
+ mock_abinit(ref_paths)
+ mock_mrgddb(ref_paths)
+ mock_mrgdvdb(ref_paths)
+ mock_anaddb(ref_paths)
+
+ # Create and run the flow locally, ensuring successful completion
+ flow_or_job = maker.make(structure)
+ responses = run_locally(flow_or_job, create_folders=True, ensure_success=True)
+
+ # Validate the number of jobs executed
+ # Expected: 1 SCF + 3 DDK + 1 generate_perts + 1 DDE + 2 WFQ
+ # + 4 phonons + 1 mrgddb + 1 mrgdv + 1 anaddb
+ assert len(responses) == 15
+
+ # Verify each job in the flow
+ for job, _ in flow_or_job.iterflow():
+ if job.name == "generate_perts":
+ # List of 2 objects: the first is the flow that replaces the job
+ # and the second is the output associated to the flow
+ assert len(responses[job.uuid]) == 2
+ continue
+ assert len(responses[job.uuid]) == 1
+ if job.name == "Anaddb":
+ output1 = responses[job.uuid][1].output
+ assert isinstance(output1, AnaddbTaskDoc)
diff --git a/tests/abinit/sets/test_base.py b/tests/abinit/sets/test_base.py
index 5da845737e..5ef1c6e40c 100644
--- a/tests/abinit/sets/test_base.py
+++ b/tests/abinit/sets/test_base.py
@@ -17,6 +17,7 @@
AbinitInputGenerator,
AbinitInputSet,
as_pseudo_table,
+ set_workdir,
)
from atomate2.abinit.utils.common import INDIR_NAME, OUTDIR_NAME, InitializationError
@@ -56,7 +57,7 @@ def test_abinit_input_set_init(abinit_test_dir):
def test_abinit_input_set_set_workdir():
with ScratchDir(".") as tmp:
- indir, outdir, tmpdir = AbinitInputSet.set_workdir("someworkdir")
+ indir, outdir, tmpdir = set_workdir("someworkdir")
indata = os.path.join("someworkdir", "indata")
outdata = os.path.join("someworkdir", "outdata")
tmpdata = os.path.join("someworkdir", "tmpdata")
diff --git a/tests/abinit/sets/test_core.py b/tests/abinit/sets/test_core.py
index ef5ac7cf48..5f1f23dcb1 100644
--- a/tests/abinit/sets/test_core.py
+++ b/tests/abinit/sets/test_core.py
@@ -1,5 +1,6 @@
import os
+import abipy.flowtk.psrepos
import pytest
from abipy.abio.inputs import AbinitInput
@@ -13,7 +14,7 @@ def test_init_static_generator():
def test_static_generator_get_abinit_input(si_structure, abinit_test_dir):
ssg = StaticSetGenerator()
- si_pseudo = os.path.join(abinit_test_dir, "pseudos", "14si.fhi")
+ si_pseudo = os.path.join(abipy.flowtk.psrepos.REPOS_ROOT, "14si.fhi")
abinit_input = ssg.get_abinit_input(structure=si_structure, pseudos=si_pseudo)
assert isinstance(abinit_input, AbinitInput)
with pytest.raises(RuntimeError, match=r"Structure is mandatory.*"):
diff --git a/tests/test_data/abinit/abipy/manager.yml b/tests/test_data/abinit/abipy/manager.yml
new file mode 100644
index 0000000000..5ad60bf847
--- /dev/null
+++ b/tests/test_data/abinit/abipy/manager.yml
@@ -0,0 +1,18 @@
+qadapters:
+ # List of qadapters objects
+ - priority: 1
+ queue:
+ qtype: shell
+ qname: localhost
+ job:
+ mpi_runner: "mpirun"
+ pre_run: "micromamba activate a2"
+
+ limits:
+ timelimit: 0:05:00
+ max_cores: 2
+ hardware:
+ num_nodes: 1
+ sockets_per_node: 1
+ cores_per_socket: 10
+ mem_per_node: 1 Gb
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diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/stringent.djson.gz b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/stringent.djson.gz
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diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8
deleted file mode 100644
index a4abaa5820..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8
+++ /dev/null
@@ -1,3067 +0,0 @@
-Al ONCVPSP-3.2.3.1 r_core= 1.40948 1.60710 1.81071
-13.0000 11.0000 170504 zatom,zion,pspd
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-591 5.9000000000000D+00 2.2378372166531D-03 2.2378044126843D-03 0.0000000000000D+00
-592 5.9100000000000D+00 2.2106530070135D-03 2.2106203808190D-03 0.0000000000000D+00
-593 5.9200000000000D+00 2.1838145796462D-03 2.1837821314234D-03 0.0000000000000D+00
-594 5.9300000000000D+00 2.1573173156755D-03 2.1572850455924D-03 0.0000000000000D+00
-595 5.9400000000000D+00 2.1311566606989D-03 2.1311245688943D-03 0.0000000000000D+00
-596 5.9500000000000D+00 2.1053281238598D-03 2.1052962104448D-03 0.0000000000000D+00
-597 5.9600000000000D+00 2.0798272769351D-03 2.0797955419932D-03 0.0000000000000D+00
-598 5.9700000000000D+00 2.0546497534330D-03 2.0546181970209D-03 0.0000000000000D+00
-599 5.9800000000000D+00 2.0297912476985D-03 2.0297598698469D-03 0.0000000000000D+00
-600 5.9900000000000D+00 2.0052475140738D-03 2.0052163147879D-03 0.0000000000000D+00
-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Al 13.00 1 4 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 1.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.40000 -3.97500 4 8 8.60000
-1 1.60000 -2.55934 4 8 9.00000
-2 1.80000 0.15000 4 8 8.60000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.00000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 3.69008
-1 2 2.45967
-2 2 2.50000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-0 0.00000 0.00000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8.gz
new file mode 100644
index 0000000000..26fbb419b9
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al-sp.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8
deleted file mode 100644
index 8abb352b60..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8
+++ /dev/null
@@ -1,3667 +0,0 @@
-Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
-13.0000 3.0000 170504 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 5.1266666014246D+00 7.2829148183016D-01
-1 0.0000000000000D+00 -1.5381676765625D-09 3.4042463917250D-09
-2 1.0000000000000D-02 2.2298172446312D-02 -7.7006378468391D-03
-3 2.0000000000000D-02 4.4482909181753D-02 -1.5144395297959D-02
-4 3.0000000000000D-02 6.6442672061522D-02 -2.2078637794878D-02
-5 4.0000000000000D-02 8.8069689883742D-02 -2.8259159999525D-02
-6 5.0000000000000D-02 1.0926177178604D-01 -3.3454245150594D-02
-7 6.0000000000000D-02 1.2992403766179D-01 -3.7448540570734D-02
-8 7.0000000000000D-02 1.4997053976839D-01 -4.0046692097503D-02
-9 8.0000000000000D-02 1.6932575123847D-01 -4.1076683615210D-02
-10 9.0000000000000D-02 1.8792589908680D-01 -4.0392832030819D-02
-11 1.0000000000000D-01 2.0572012150657D-01 -3.7878392907015D-02
-12 1.1000000000000D-01 2.2267143173679D-01 -3.3447737472285D-02
-13 1.2000000000000D-01 2.3875747352368D-01 -2.7048067794651D-02
-14 1.3000000000000D-01 2.5397105615577D-01 -1.8660643448698D-02
-15 1.4000000000000D-01 2.6832046018282D-01 -8.3014999337503D-03
-16 1.5000000000000D-01 2.8182950819018D-01 3.9783536814676D-03
-17 1.6000000000000D-01 2.9453739834692D-01 1.8093263006292D-02
-18 1.7000000000000D-01 3.0649830183170D-01 3.3923780094109D-02
-19 1.8000000000000D-01 3.1778072861769D-01 5.1318028879750D-02
-20 1.9000000000000D-01 3.2846666942010D-01 7.0093567090137D-02
-21 2.0000000000000D-01 3.3865052483013D-01 9.0039720304245D-02
-22 2.1000000000000D-01 3.4843783573305D-01 1.1092035703720D-01
-23 2.2000000000000D-01 3.5794383199225D-01 1.3247706734258D-01
-24 2.3000000000000D-01 3.6729181903513D-01 1.5443270155514D-01
-25 2.4000000000000D-01 3.7661142436277D-01 1.7649522051751D-01
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-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Al 13.00 3 2 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 1.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.75000 -0.28491 4 9 6.00000
-1 1.75000 -0.09967 4 9 6.40000
-2 1.70000 0.05000 4 9 6.50000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.40000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 2.80000
-1 2 2.80000
-2 2 1.50000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 5.00000 1.30000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8.gz
new file mode 100644
index 0000000000..51a50ab73d
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Al/Al.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8
deleted file mode 100644
index 5c3b5c68a4..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8
+++ /dev/null
@@ -1,3669 +0,0 @@
-Fe ONCVPSP-3.2.3.1 r_core= 1.10889 1.10889 1.35818
-26.0000 16.0000 170704 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 3.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 1.5648626166267D+01 1.8397090434400D+00
-1 0.0000000000000D+00 -8.4068640937573D-10 3.0892698954510D-09
-2 1.0000000000000D-02 1.1362330467551D-01 -3.9760870308131D-02
-3 2.0000000000000D-02 2.2678967711727D-01 -7.9046661890144D-02
-4 3.0000000000000D-02 3.3904470182639D-01 -1.1738686764604D-01
-5 4.0000000000000D-02 4.4993897712054D-01 -1.5432006803273D-01
-6 5.0000000000000D-02 5.5903057312656D-01 -1.8939833640605D-01
-7 6.0000000000000D-02 6.6588743167992D-01 -2.2219148047286D-01
-8 7.0000000000000D-02 7.7008968976738D-01 -2.5229106891003D-01
-9 8.0000000000000D-02 8.7123190898980D-01 -2.7931419529673D-01
-10 9.0000000000000D-02 9.6892519455206D-01 -3.0290693528033D-01
-11 1.0000000000000D-01 1.0627991884919D+00 -3.2274745729873D-01
-12 1.1000000000000D-01 1.1525039232246D+00 -3.3854875214654D-01
-13 1.2000000000000D-01 1.2377115229855D+00 -3.5006095212468D-01
-14 1.3000000000000D-01 1.3181177423815D+00 -3.5707321637133D-01
-15 1.4000000000000D-01 1.3934433329880D+00 -3.5941516514701D-01
-16 1.5000000000000D-01 1.4634352307336D+00 -3.5695785224589D-01
-17 1.6000000000000D-01 1.5278675586718D+00 -3.4961427123189D-01
-18 1.7000000000000D-01 1.5865424416264D+00 -3.3733939775149D-01
-19 1.8000000000000D-01 1.6392906310854D+00 -3.2012977665737D-01
-20 1.9000000000000D-01 1.6859719405909D+00 -2.9802266898722D-01
-21 2.0000000000000D-01 1.7264754936944D+00 -2.7109477988399D-01
-22 2.1000000000000D-01 1.7607197883032D+00 -2.3946059422485D-01
-23 2.2000000000000D-01 1.7886525829099D+00 -2.0327035195692D-01
-24 2.3000000000000D-01 1.8102506117438D+00 -1.6270769983857D-01
-25 2.4000000000000D-01 1.8255191373091D+00 -1.1798706038081D-01
-26 2.5000000000000D-01 1.8344913500395D+00 -6.9350762211097D-02
-27 2.6000000000000D-01 1.8372276259064D+00 -1.7065978784620D-02
-28 2.7000000000000D-01 1.8338146537483D+00 3.8578475692509D-02
-29 2.8000000000000D-01 1.8243644448251D+00 9.7275443125246D-02
-30 2.9000000000000D-01 1.8090132376528D+00 1.5870276084928D-01
-31 3.0000000000000D-01 1.7879203115185D+00 2.2252659358084D-01
-32 3.1000000000000D-01 1.7612667222255D+00 2.8840470948250D-01
-33 3.2000000000000D-01 1.7292539735717D+00 3.5598965394050D-01
-34 3.3000000000000D-01 1.6921026378192D+00 4.2493177751920D-01
-35 3.4000000000000D-01 1.6500509379934D+00 4.9488207814366D-01
-36 3.5000000000000D-01 1.6033533042483D+00 5.6549482180448D-01
-37 3.6000000000000D-01 1.5522789157814D+00 6.3642991090822D-01
-38 3.7000000000000D-01 1.4971102388815D+00 7.0735497473534D-01
-39 3.8000000000000D-01 1.4381415706697D+00 7.7794716222323D-01
-40 3.9000000000000D-01 1.3756775969723D+00 8.4789462337075D-01
-41 4.0000000000000D-01 1.3100319715552D+00 9.1689767185727D-01
-42 4.1000000000000D-01 1.2415259226910D+00 9.8466962787673D-01
-43 4.2000000000000D-01 1.1704868917359D+00 1.0509373465947D+00
-44 4.3000000000000D-01 1.0972472070948D+00 1.1154414439308D+00
-45 4.4000000000000D-01 1.0221427956728D+00 1.1779362374387D+00
-46 4.5000000000000D-01 9.4551193267705D-01 1.2381894257934D+00
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-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Fe 26.00 3 4 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 6.00
-3 2 6.00
-4 0 2.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.10000 -3.45509 3 7 10.30000
-1 1.10000 -2.20653 3 7 9.20000
-2 1.35000 -0.27580 3 7 10.80000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.10000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 3.26061
-1 2 2.15783
-2 2 0.80000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 3.00000 1.70000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--24.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8.gz
new file mode 100644
index 0000000000..a0438cd3e1
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp-high.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8
deleted file mode 100644
index ce22ed10e1..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8
+++ /dev/null
@@ -1,3669 +0,0 @@
-Fe ONCVPSP-3.2.3.1 r_core= 1.26437 1.20546 1.56719
-26.0000 16.0000 170429 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 3.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 1.0165788498768D+01 1.4646150645517D+00
-1 0.0000000000000D+00 6.2816418733291D-13 2.2306656521920D-10
-2 1.0000000000000D-02 9.5003991480818D-02 -2.8504563550008D-02
-3 2.0000000000000D-02 1.8971990861746D-01 -5.6755390037992D-02
-4 3.0000000000000D-02 2.8386067209299D-01 -8.4500162491699D-02
-5 4.0000000000000D-02 3.7714118962101D-01 -1.1148939569032D-01
-6 5.0000000000000D-02 4.6927934190068D-01 -1.3747783102662D-01
-7 6.0000000000000D-02 5.5999695949758D-01 -1.6222580631087D-01
-8 7.0000000000000D-02 6.4902078762378D-01 -1.8550059242653D-01
-9 8.0000000000000D-02 7.3608343578961D-01 -2.0707768897053D-01
-10 9.0000000000000D-02 8.2092430930022D-01 -2.2674207128697D-01
-11 1.0000000000000D-01 9.0329051957280D-01 -2.4428938163092D-01
-12 1.1000000000000D-01 9.8293777025646D-01 -2.5952705757517D-01
-13 1.2000000000000D-01 1.0596312161470D+00 -2.7227539119699D-01
-14 1.3000000000000D-01 1.1331462919047D+00 -2.8236851304892D-01
-15 1.4000000000000D-01 1.2032695076070D+00 -2.8965529542642D-01
-16 1.5000000000000D-01 1.2697992081981D+00 -2.9400016999088D-01
-17 1.6000000000000D-01 1.3325462939400D+00 -2.9528385538566D-01
-18 1.7000000000000D-01 1.3913348990207D+00 -2.9340399109169D-01
-19 1.8000000000000D-01 1.4460030255406D+00 -2.8827567440286D-01
-20 1.9000000000000D-01 1.4964031301770D+00 -2.7983189805503D-01
-21 2.0000000000000D-01 1.5424026609174D+00 -2.6802388671172D-01
-22 2.1000000000000D-01 1.5838845413656D+00 -2.5282133118864D-01
-23 2.2000000000000D-01 1.6207476002461D+00 -2.3421251998275D-01
-24 2.3000000000000D-01 1.6529069438782D+00 -2.1220436835436D-01
-25 2.4000000000000D-01 1.6802942695504D+00 -1.8682234588653D-01
-26 2.5000000000000D-01 1.7028581179073D+00 -1.5811030410997D-01
-27 2.6000000000000D-01 1.7205640626539D+00 -1.2613020642704D-01
-28 2.7000000000000D-01 1.7333948361022D+00 -9.0961763189828D-02
-29 2.8000000000000D-01 1.7413503893147D+00 -5.2701975380200D-02
-30 2.9000000000000D-01 1.7444478858470D+00 -1.1464590896827D-02
-31 3.0000000000000D-01 1.7427216283611D+00 3.2620522027908D-02
-32 3.1000000000000D-01 1.7362229176550D+00 7.9408079285195D-02
-33 3.2000000000000D-01 1.7250198439514D+00 1.2873815780134D-01
-34 3.3000000000000D-01 1.7091970105865D+00 1.8043703911285D-01
-35 3.4000000000000D-01 1.6888551905600D+00 2.3431811349980D-01
-36 3.5000000000000D-01 1.6641109167201D+00 2.9018283831763D-01
-37 3.6000000000000D-01 1.6350960066909D+00 3.4782174397333D-01
-38 3.7000000000000D-01 1.6019570239721D+00 4.0701548086249D-01
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-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Fe 26.00 3 4 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 6.00
-3 2 6.00
-4 0 2.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.25000 -3.45509 3 7 9.40000
-1 1.20000 -2.20653 3 7 9.40000
-2 1.55000 -0.27580 3 7 9.40000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.10000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 3.26061
-1 2 2.15783
-2 2 0.80000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 3.00000 1.70000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--24.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8.gz
new file mode 100644
index 0000000000..6b090027e7
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Fe/Fe-sp.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8
deleted file mode 100644
index 3a59c21430..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8
+++ /dev/null
@@ -1,3665 +0,0 @@
-O ONCVPSP-3.2.3.1 r_core= 1.26150 1.35509 1.26150
-8.0000 6.0000 170504 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg
-2 2 1 0 0 nproj
-1 1 extension_switch
-0 7.2366985471894D+00 9.9768859532965D-01
-1 0.0000000000000D+00 -7.2644567028490D-09 1.8444153426778D-08
-2 1.0000000000000D-02 1.0665027785755D-01 -4.8085246035022D-02
-3 2.0000000000000D-02 2.1276571663443D-01 -9.5367746531287D-02
-4 3.0000000000000D-02 3.1781743822719D-01 -1.4105812652336D-01
-5 4.0000000000000D-02 4.2128838529094D-01 -1.8439350077069D-01
-6 5.0000000000000D-02 5.2267898053461D-01 -2.2465009490497D-01
-7 6.0000000000000D-02 6.2151249001462D-01 -2.6115513157727D-01
-8 7.0000000000000D-02 7.1734000048432D-01 -2.9329775875911D-01
-9 8.0000000000000D-02 8.0974492812082D-01 -3.2053881579560D-01
-10 9.0000000000000D-02 8.9834698476875D-01 -3.4241925519412D-01
-11 1.0000000000000D-01 9.8280553804507D-01 -3.5856706403073D-01
-12 1.1000000000000D-01 1.0628223130450D+00 -3.6870255777321D-01
-13 1.2000000000000D-01 1.1381433957600D+00 -3.7264195070140D-01
-14 1.3000000000000D-01 1.2085605114313D+00 -3.7029914035087D-01
-15 1.4000000000000D-01 1.2739115646607D+00 -3.6168567787708D-01
-16 1.5000000000000D-01 1.3340804419334D+00 -3.4690893127352D-01
-17 1.6000000000000D-01 1.3889960910046D+00 -3.2616848330437D-01
-18 1.7000000000000D-01 1.4386309051009D+00 -2.9975084015792D-01
-19 1.8000000000000D-01 1.4829984528333D+00 -2.6802255953254D-01
-20 1.9000000000000D-01 1.5221506068575D+00 -2.3142193750010D-01
-21 2.0000000000000D-01 1.5561741354224D+00 -1.9044942145815D-01
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-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-O 8.00 1 2 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 4.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.25000 -0.88057 4 8 8.50000
-1 1.35000 -0.33187 4 8 9.40000
-2 1.25000 0.10000 4 8 6.00000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.20000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 1.00000
-1 2 1.00000
-2 1 1.00000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 4.00000 1.50000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8.gz
new file mode 100644
index 0000000000..22a2342b71
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O-high.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8
deleted file mode 100644
index 81715615c6..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8
+++ /dev/null
@@ -1,3665 +0,0 @@
-O ONCVPSP-3.2.3.1 r_core= 1.35509 1.45563 1.26150
-8.0000 6.0000 170504 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg
-2 2 1 0 0 nproj
-1 1 extension_switch
-0 6.0567354683862D+00 8.2402409647555D-01
-1 0.0000000000000D+00 -2.2498329865783D-09 5.6883400767482D-09
-2 1.0000000000000D-02 9.6628298964105D-02 -3.8338277531244D-02
-3 2.0000000000000D-02 1.9288513881170D-01 -7.6200750970053D-02
-4 3.0000000000000D-02 2.8840191058960D-01 -1.1311751295130D-01
-5 4.0000000000000D-02 3.8281566855271D-01 -1.4863035920204D-01
-6 5.0000000000000D-02 4.7577186955815D-01 -1.8229841566382D-01
-7 6.0000000000000D-02 5.6692700343876D-01 -2.1370350043310D-01
-8 7.0000000000000D-02 6.5595108070714D-01 -2.4245513893020D-01
-9 8.0000000000000D-02 7.4252994619030D-01 -2.6819515639574D-01
-10 9.0000000000000D-02 8.2636738993799D-01 -2.9060177874573D-01
-11 1.0000000000000D-01 9.0718702993789D-01 -3.0939318087956D-01
-12 1.1000000000000D-01 9.8473394475655D-01 -3.2433043059460D-01
-13 1.2000000000000D-01 1.0587760381481D+00 -3.3521978616926D-01
-14 1.3000000000000D-01 1.1291051218684D+00 -3.4191431626796D-01
-15 1.4000000000000D-01 1.1955377073313D+00 -3.4431482192334D-01
-16 1.5000000000000D-01 1.2579155012764D+00 -3.4237005177707D-01
-17 1.6000000000000D-01 1.3161056052069D+00 -3.3607621332529D-01
-18 1.7000000000000D-01 1.3700004229252D+00 -3.2547579442205D-01
-19 1.8000000000000D-01 1.4195172849780D+00 -3.1065572055691D-01
-20 1.9000000000000D-01 1.4645978031302D+00 -2.9174488425089D-01
-21 2.0000000000000D-01 1.5052069720656D+00 -2.6891109312975D-01
-22 2.1000000000000D-01 1.5413320392833D+00 -2.4235749266353D-01
-23 2.2000000000000D-01 1.5729811675631D+00 -2.1231852804760D-01
-24 2.3000000000000D-01 1.6001819173565D+00 -1.7905551710327D-01
-25 2.4000000000000D-01 1.6229795789712D+00 -1.4285191226578D-01
-26 2.5000000000000D-01 1.6414353864145D+00 -1.0400833460349D-01
-27 2.6000000000000D-01 1.6556246462141D+00 -6.2837466287392D-02
-28 2.7000000000000D-01 1.6656348154150D+00 -1.9658889944897D-02
-29 2.8000000000000D-01 1.6715635632508D+00 2.5206036150053D-02
-30 2.9000000000000D-01 1.6735168506937D+00 7.1439179088814D-02
-31 3.0000000000000D-01 1.6716070612133D+00 1.1873042306787D-01
-32 3.1000000000000D-01 1.6659512146262D+00 1.6678217032585D-01
-33 3.2000000000000D-01 1.6566692939276D+00 2.1531347508671D-01
-34 3.3000000000000D-01 1.6438827124946D+00 2.6406374096610D-01
-35 3.4000000000000D-01 1.6277129460753D+00 3.1279592014675D-01
-36 3.5000000000000D-01 1.6082803505892D+00 3.6129916154889D-01
-37 3.6000000000000D-01 1.5857031830065D+00 4.0939086506818D-01
-38 3.7000000000000D-01 1.5600968385253D+00 4.5691810955825D-01
-39 3.8000000000000D-01 1.5315733129831D+00 5.0375843342807D-01
-40 3.9000000000000D-01 1.5002408950015D+00 5.4981995831041D-01
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-46 4.5000000000000D-01 1.2588830278858D+00 8.0827784967959D-01
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-592 5.9100000000000D+00 5.2179520210394D-05 5.2185882465575D-05 0.0000000000000D+00
-593 5.9200000000000D+00 5.1153235464612D-05 5.1159480296552D-05 0.0000000000000D+00
-594 5.9300000000000D+00 5.0147401475785D-05 5.0153531080242D-05 0.0000000000000D+00
-595 5.9400000000000D+00 4.9161604782507D-05 4.9167621313536D-05 0.0000000000000D+00
-596 5.9500000000000D+00 4.8195440415896D-05 4.8201345986656D-05 0.0000000000000D+00
-597 5.9600000000000D+00 4.7248511721169D-05 4.7254308404713D-05 0.0000000000000D+00
-598 5.9700000000000D+00 4.6320430204661D-05 4.6326120034714D-05 0.0000000000000D+00
-599 5.9800000000000D+00 4.5410815336679D-05 4.5416400308397D-05 0.0000000000000D+00
-600 5.9900000000000D+00 4.4519294394098D-05 4.4524776464809D-05 0.0000000000000D+00
-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-O 8.00 1 2 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 4.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.35000 -0.88057 4 8 8.40000
-1 1.45000 -0.33187 4 8 9.30000
-2 1.25000 0.10000 4 8 6.00000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.20000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 1.00000
-1 2 1.00000
-2 1 1.00000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 4.00000 1.50000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8.gz
new file mode 100644
index 0000000000..10e417e4fb
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/O/O.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8
deleted file mode 100644
index 514fb68296..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8
+++ /dev/null
@@ -1,3067 +0,0 @@
-P ONCVPSP-3.2.3.1 r_core= 1.40954 1.60717 1.81079
-15.0000 13.0000 170429 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 -4.8633398957102D+00 -7.3620122738006D-01
-1 0.0000000000000D+00 -2.6608937275796D-11 6.8446409651202D-10
-2 1.0000000000000D-02 7.2150944408062D-02 -5.6037238981900D-02
-3 2.0000000000000D-02 1.4414807595758D-01 -1.1179283562417D-01
-4 3.0000000000000D-02 2.1583801442269D-01 -1.6698668985829D-01
-5 4.0000000000000D-02 2.8706824344572D-01 -2.2134177269628D-01
-6 5.0000000000000D-02 3.5768753898517D-01 -2.7458562829447D-01
-7 6.0000000000000D-02 4.2754639359955D-01 -3.2645183634093D-01
-8 7.0000000000000D-02 4.9649743521046D-01 -3.7668142235834D-01
-9 8.0000000000000D-02 5.6439583901524D-01 -4.2502420419889D-01
-10 9.0000000000000D-02 6.3109973125186D-01 -4.7124006384313D-01
-11 1.0000000000000D-01 6.9647058355698D-01 -5.1510013458947D-01
-12 1.1000000000000D-01 7.6037359670187D-01 -5.5638789481818D-01
-13 1.2000000000000D-01 8.2267807253852D-01 -5.9490016071872D-01
-14 1.3000000000000D-01 8.8325777304091D-01 -6.3044797166172D-01
-15 1.4000000000000D-01 9.4199126538188D-01 -6.6285736325831D-01
-16 1.5000000000000D-01 9.9876225204477D-01 -6.9197002455848D-01
-17 1.6000000000000D-01 1.0534598850300D+00 -7.1764383727539D-01
-18 1.7000000000000D-01 1.1059790632788D+00 -7.3975329636151D-01
-19 1.8000000000000D-01 1.1562207125010D+00 -7.5818981268457D-01
-20 1.9000000000000D-01 1.2040920466561D+00 -7.7286189993314D-01
-21 2.0000000000000D-01 1.2495068104021D+00 -7.8369524920353D-01
-22 2.1000000000000D-01 1.2923855018884D+00 -7.9063269596120D-01
-23 2.2000000000000D-01 1.3326555753333D+00 -7.9363408521190D-01
-24 2.3000000000000D-01 1.3702516228832D+00 -7.9267604174392D-01
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-595 5.9400000000000D+00 8.5142377411806D-04 8.5143610304967D-04 0.0000000000000D+00
-596 5.9500000000000D+00 8.3819909151873D-04 8.3821122851640D-04 0.0000000000000D+00
-597 5.9600000000000D+00 8.2518274802351D-04 8.2519469618956D-04 0.0000000000000D+00
-598 5.9700000000000D+00 8.1237139982919D-04 8.1238316221400D-04 0.0000000000000D+00
-599 5.9800000000000D+00 7.9976175813684D-04 7.9977333773970D-04 0.0000000000000D+00
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-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-P 15.00 1 4 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 3.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.40000 -6.39406 4 8 9.40000
-1 1.60000 -4.57505 4 8 9.00000
-2 1.80000 0.15000 4 8 9.00000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.20000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 5.88070
-1 2 4.37268
-2 2 2.50000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-0 0.00000 0.00000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8.gz
new file mode 100644
index 0000000000..2016170189
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P-sp.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8
deleted file mode 100644
index a3fd8f204b..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8
+++ /dev/null
@@ -1,3667 +0,0 @@
-P ONCVPSP-3.2.3.1 r_core= 1.46089 1.55067 1.70594
-15.0000 5.0000 170429 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 6.5987217472880D+00 1.0523413858461D+00
-1 0.0000000000000D+00 -1.7843262922757D-08 4.3303683749940D-08
-2 1.0000000000000D-02 5.6646201283736D-02 -5.2493920729883D-02
-3 2.0000000000000D-02 1.1274394998422D-01 -1.0371210656417D-01
-4 3.0000000000000D-02 1.6775599342775D-01 -1.5240594702909D-01
-5 4.0000000000000D-02 2.2116724732778D-01 -1.9738051924477D-01
-6 5.0000000000000D-02 2.7249530609086D-01 -2.3752003998614D-01
-7 6.0000000000000D-02 3.2130027750217D-01 -2.7181167931989D-01
-8 7.0000000000000D-02 3.6719373804603D-01 -2.9936724176394D-01
-9 8.0000000000000D-02 4.0984662295975D-01 -3.1944226421926D-01
-10 9.0000000000000D-02 4.4899588674589D-01 -3.3145213240722D-01
-11 1.0000000000000D-01 4.8444979484427D-01 -3.3498487815742D-01
-12 1.1000000000000D-01 5.1609173499324D-01 -3.2981038741889D-01
-13 1.2000000000000D-01 5.4388246693179D-01 -3.1588582195910D-01
-14 1.3000000000000D-01 5.6786076090705D-01 -2.9335713490487D-01
-15 1.4000000000000D-01 5.8814240831897D-01 -2.6255664001958D-01
-16 1.5000000000000D-01 6.0491762109400D-01 -2.2399667529933D-01
-17 1.6000000000000D-01 6.1844686936700D-01 -1.7835948148616D-01
-18 1.7000000000000D-01 6.2905523909889D-01 -1.2648349382604D-01
-19 1.8000000000000D-01 6.3712542172323D-01 -6.9346319276061D-02
-20 1.9000000000000D-01 6.4308947618035D-01 -8.0447398943076D-03
-21 2.0000000000000D-01 6.4741952919196D-01 5.6227855061875D-02
-22 2.1000000000000D-01 6.5061760183234D-01 1.2220615200721D-01
-23 2.2000000000000D-01 6.5320476891135D-01 1.8857920984709D-01
-24 2.3000000000000D-01 6.5570987201885D-01 2.5401783503898D-01
-25 2.4000000000000D-01 6.5865801699096D-01 3.1720247525227D-01
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-600 5.9900000000000D+00 7.8734131819609D-04 7.8736198808302D-04 6.3620875896047D-15
-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-P 15.00 3 2 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 3.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.45000 -0.51336 4 9 6.20000
-1 1.55000 -0.20237 4 9 6.60000
-2 1.70000 0.05000 4 9 6.60000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.45000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 3.00000
-1 2 2.50000
-2 2 2.00000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 5.00000 1.10000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8.gz
new file mode 100644
index 0000000000..34ca434907
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/P/P.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8
deleted file mode 100644
index 4cf0fccea5..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8
+++ /dev/null
@@ -1,3067 +0,0 @@
-Si ONCVPSP-3.2.3.1 r_core= 1.40591 1.60303 1.80612
-14.0000 12.0000 170510 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 1.8360502489818D+00 -1.6640355119901D+00
-1 0.0000000000000D+00 -1.4562797634454D-09 2.2523943821184D-10
-2 1.0000000000000D-02 1.3612856380636D-01 4.3769627133219D-02
-3 2.0000000000000D-02 2.7142247219746D-01 8.7545530854770D-02
-4 3.0000000000000D-02 4.0505283069588D-01 1.3133342199120D-01
-5 4.0000000000000D-02 5.3620222249892D-01 1.7513788582009D-01
-6 5.0000000000000D-02 6.6407033718586D-01 2.1896183417434D-01
-7 6.0000000000000D-02 7.8787946830904D-01 2.6280597523998D-01
-8 7.0000000000000D-02 9.0687983788597D-01 3.0666830667848D-01
-9 8.0000000000000D-02 1.0203547072664D+00 3.5054363747952D-01
-10 9.0000000000000D-02 1.1276252356432D+00 3.9442314367261D-01
-11 1.0000000000000D-01 1.2280550495944D+00 4.3829396269935D-01
-12 1.1000000000000D-01 1.3210544894644D+00 4.8213883087504D-01
-13 1.2000000000000D-01 1.4060845010947D+00 5.2593576795307D-01
-14 1.3000000000000D-01 1.4826601443737D+00 5.6965781235155D-01
-15 1.4000000000000D-01 1.5503536932633D+00 6.1327281011392D-01
-16 1.5000000000000D-01 1.6087973053507D+00 6.5674326015820D-01
-17 1.6000000000000D-01 1.6576852425301D+00 7.0002621782865D-01
-18 1.7000000000000D-01 1.6967756281212D+00 7.4307325820338D-01
-19 1.8000000000000D-01 1.7258917295284D+00 7.8583050003866D-01
-20 1.9000000000000D-01 1.7449227594218D+00 8.2823869064937D-01
-21 2.0000000000000D-01 1.7538241923272D+00 8.7023335144218D-01
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-568 5.6700000000000D+00 2.1445574560929D-03 2.1445458208731D-03 0.0000000000000D+00
-569 5.6800000000000D+00 2.1148547517249D-03 2.1148431182766D-03 0.0000000000000D+00
-570 5.6900000000000D+00 2.0855749100927D-03 2.0855632807208D-03 0.0000000000000D+00
-571 5.7000000000000D+00 2.0567116964066D-03 2.0567000733485D-03 0.0000000000000D+00
-572 5.7100000000000D+00 2.0282589715869D-03 2.0282473570140D-03 0.0000000000000D+00
-573 5.7200000000000D+00 2.0002106907551D-03 2.0001990867742D-03 0.0000000000000D+00
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-588 5.8700000000000D+00 1.6241806541659D-03 1.6241694221873D-03 0.0000000000000D+00
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-590 5.8900000000000D+00 1.5798394495417D-03 1.5798282920150D-03 0.0000000000000D+00
-591 5.9000000000000D+00 1.5581363543903D-03 1.5581252358608D-03 0.0000000000000D+00
-592 5.9100000000000D+00 1.5367388881221D-03 1.5367278097151D-03 0.0000000000000D+00
-593 5.9200000000000D+00 1.5156426045559D-03 1.5156315673560D-03 0.0000000000000D+00
-594 5.9300000000000D+00 1.4948431248072D-03 1.4948321298595D-03 0.0000000000000D+00
-595 5.9400000000000D+00 1.4743361362257D-03 1.4743251845366D-03 0.0000000000000D+00
-596 5.9500000000000D+00 1.4541173913500D-03 1.4541064838883D-03 0.0000000000000D+00
-597 5.9600000000000D+00 1.4341827068613D-03 1.4341718445590D-03 0.0000000000000D+00
-598 5.9700000000000D+00 1.4145279626182D-03 1.4145171463712D-03 0.0000000000000D+00
-599 5.9800000000000D+00 1.3951491006413D-03 1.3951383313104D-03 0.0000000000000D+00
-600 5.9900000000000D+00 1.3760421241156D-03 1.3760314025275D-03 0.0000000000000D+00
-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Si 14.00 1 4 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 2.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.40000 -5.12655 4 8 9.20000
-1 1.60000 -3.51174 4 8 9.00000
-2 1.80000 0.15000 4 8 8.60000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.00000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 4.72918
-1 2 3.36175
-2 2 2.50000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-0 0.00000 0.00000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8.gz
new file mode 100644
index 0000000000..e43e2afa2e
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si-sp.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8
deleted file mode 100644
index 094d0c2fe5..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8
+++ /dev/null
@@ -1,3667 +0,0 @@
-Si ONCVPSP-3.2.3.1 r_core= 1.60303 1.72197 1.91712
-14.0000 4.0000 170510 zatom,zion,pspd
-8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
-5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg
-2 2 2 0 0 nproj
-1 1 extension_switch
-0 5.1689652486091D+00 8.2988268871509D-01
-1 0.0000000000000D+00 -5.6328875175371D-09 1.2523277137522D-08
-2 1.0000000000000D-02 3.1595742774954D-02 -7.8297391246428D-03
-3 2.0000000000000D-02 6.2932621167537D-02 -1.5104637953209D-02
-4 3.0000000000000D-02 9.3756650477386D-02 -2.1280726187726D-02
-5 4.0000000000000D-02 1.2382351921221D-01 -2.5835581967505D-02
-6 5.0000000000000D-02 1.5290321177103D-01 -2.8278630456707D-02
-7 6.0000000000000D-02 1.8078437851144D-01 -2.8160880765399D-02
-8 7.0000000000000D-02 2.0727837573680D-01 -2.5083928969944D-02
-9 8.0000000000000D-02 2.3222290377250D-01 -1.8708067521868D-02
-10 9.0000000000000D-02 2.5548517816227D-01 -8.7593565902019D-03
-11 1.0000000000000D-01 2.7696457699180D-01 4.9644693850475D-03
-12 1.1000000000000D-01 2.9659471630396D-01 2.2589366738539D-02
-13 1.2000000000000D-01 3.1434491535677D-01 4.4161704277262D-02
-14 1.3000000000000D-01 3.3022102392855D-01 6.9646403445929D-02
-15 1.4000000000000D-01 3.4426559481810D-01 9.8926534449132D-02
-16 1.5000000000000D-01 3.5655739593809D-01 1.3180438081248D-01
-17 1.6000000000000D-01 3.6721026776667D-01 1.6800395959876D-01
-18 1.7000000000000D-01 3.7637134321582D-01 2.0717495939588D-01
-19 1.8000000000000D-01 3.8421865800236D-01 2.4889803368443D-01
-20 1.9000000000000D-01 3.9095819018470D-01 2.9269136368867D-01
-21 2.0000000000000D-01 3.9682037747447D-01 3.3801838271441D-01
-22 2.1000000000000D-01 4.0205617007906D-01 3.8429653365518D-01
-23 2.2000000000000D-01 4.0693268502253D-01 4.3090691315217D-01
-24 2.3000000000000D-01 4.1172853498872D-01 4.7720464013361D-01
-25 2.4000000000000D-01 4.1672891060842D-01 5.2252977340893D-01
-26 2.5000000000000D-01 4.2222049967141D-01 5.6621859287691D-01
-27 2.6000000000000D-01 4.2848632990249D-01 6.0761505190512D-01
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-29 2.8000000000000D-01 4.4442375298540D-01 6.8101341184374D-01
-30 2.9000000000000D-01 4.5459738264007D-01 7.1184313073199D-01
-31 3.0000000000000D-01 4.6653988500966D-01 7.3805710246614D-01
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-530 5.2900000000000D+00 3.6592922437542D-03 3.6593590363894D-03 2.2426617715413D-11
-531 5.3000000000000D+00 3.6077767930160D-03 3.6078424596791D-03 2.1195694294011D-11
-532 5.3100000000000D+00 3.5570101100866D-03 3.5570746698365D-03 2.0032458510813D-11
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-534 5.3300000000000D+00 3.4576780139063D-03 3.4577404157120D-03 1.7894339244035D-11
-535 5.3400000000000D+00 3.4090905243137D-03 3.4091518744547D-03 1.6912603207257D-11
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-550 5.4900000000000D+00 2.7591805333100D-03 2.7592280827870D-03 7.2601700506980D-12
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-552 5.5100000000000D+00 2.6827366202406D-03 2.6827825819950D-03 6.4866701901809D-12
-553 5.5200000000000D+00 2.6453364464726D-03 2.6453816344137D-03 6.1314492002168D-12
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-555 5.5400000000000D+00 2.5721390490153D-03 2.5721827282974D-03 5.4783949952070D-12
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-557 5.5600000000000D+00 2.5010262251578D-03 2.5010684462770D-03 4.8950054555250D-12
-558 5.5700000000000D+00 2.4662322259530D-03 2.4662737363932D-03 4.6270775682546D-12
-559 5.5800000000000D+00 2.4319364458238D-03 2.4319772575760D-03 4.3738396140119D-12
-560 5.5900000000000D+00 2.3981314884458D-03 2.3981716132975D-03 4.1344847859799D-12
-561 5.6000000000000D+00 2.3648100718343D-03 2.3648495213732D-03 3.9082506071523D-12
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-564 5.6300000000000D+00 2.2676759234623D-03 2.2677134146385D-03 3.3012586741127D-12
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-567 5.6600000000000D+00 2.1746420876774D-03 2.1746777179005D-03 2.7886768767826D-12
-568 5.6700000000000D+00 2.1445107875339D-03 2.1445458182370D-03 2.6361849665929D-12
-569 5.6800000000000D+00 2.1148086744956D-03 2.1148431157845D-03 2.4920448722703D-12
-570 5.6900000000000D+00 2.0855294165554D-03 2.0855632783650D-03 2.3557979331231D-12
-571 5.7000000000000D+00 2.0566667790248D-03 2.0567000711215D-03 2.2270119993379D-12
-572 5.7100000000000D+00 2.0282146229240D-03 2.0282473549087D-03 2.1052778713162D-12
-573 5.7200000000000D+00 2.0001669034728D-03 2.0001990847840D-03 1.9902088053748D-12
-574 5.7300000000000D+00 1.9725176685863D-03 1.9725493085026D-03 1.8814392738845D-12
-575 5.7400000000000D+00 1.9452610573953D-03 1.9452921650382D-03 1.7786237975942D-12
-576 5.7500000000000D+00 1.9183912987735D-03 1.9184218831102D-03 1.6814353301178D-12
-577 5.7600000000000D+00 1.8919027099471D-03 1.8919327797929D-03 1.5895654180499D-12
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-600 5.9900000000000D+00 1.3760110455835D-03 1.3760314020903D-03 4.3716480956818D-13
-
-#
-#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
-#scalar-relativistic version 3.2.3 08/16/2016
-#
-#While it is not required under the terms of the GNU GPL, it is
-#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
-#in any publication utilizing these pseudopotentials.
-#
-# ATOM AND REFERENCE CONFIGURATION
-# atsym z nc nv iexc psfile
-Si 14.00 3 2 4 psp8
-#
-# n l f
-1 0 2.00
-2 0 2.00
-2 1 6.00
-3 0 2.00
-3 1 2.00
-#
-# PSEUDOPOTENTIAL AND OPTIMIZATION
-# lmax
-2
-#
-# l, rc, ep, ncon, nbas, qcut
-0 1.60000 -0.39736 4 9 6.40000
-1 1.71000 -0.14998 4 9 6.40000
-2 1.90000 0.05000 4 9 6.40000
-#
-# LOCAL POTENTIAL
-# lloc, lpopt, rc(5), dvloc0
-4 5 1.60000 0.00000
-#
-# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
-# l, nproj, debl
-0 2 2.50000
-1 2 2.50000
-2 2 1.50000
-#
-# MODEL CORE CHARGE
-# icmod, fcfact, rcfact
-3 4.00000 1.30000
-#
-# LOG DERIVATIVE ANALYSIS
-# epsh1, epsh2, depsh
--12.00 12.00 0.02
-#
-# OUTPUT GRID
-# rlmax, drl
-6.00 0.01
-#
-# TEST CONFIGURATIONS
-# ncnf
-0
-# nvcnf
-# n l f
-
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8.gz
new file mode 100644
index 0000000000..f12865d2eb
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/Si/Si.psp8.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson
deleted file mode 100644
index 599a75d8f5..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson
+++ /dev/null
@@ -1,122 +0,0 @@
-{
- "dojo_info": {
- "pp_type": "NC",
- "description": "Standard table designed for GS applications (Small set of elements for testing purposes: Si, O, P, Al, Fe)",
- "xc_name": "PBE",
- "references": ["Dojo paper"],
- "authors": ["M. J. van Setten", "M. Giantomassi"],
- "dojo_dir": "ONCVPSP-PBE-PDv0.4"
- },
- "pseudos_metadata": {
- "O": {
- "basename": "O.psp8",
- "Z_val": 6.0,
- "l_max": 2,
- "md5": "abbcf0645b4a6d69360cd16bcad3e730",
- "dfact_meV": 2.0239038146491146,
- "dfactprime_meV": 6.525523051760969,
- "tags": [
- "GW"
- ],
- "hints": {
- "high": {
- "ecut": 48.0
- },
- "low": {
- "ecut": 36.0
- },
- "normal": {
- "ecut": 42.0
- }
- }
- },
- "Al": {
- "basename": "Al.psp8",
- "Z_val": 3.0,
- "l_max": 2,
- "md5": "57224185a50eb565dff7432e4aa35376",
- "dfact_meV": 0.5415764904603724,
- "dfactprime_meV": 1.2693657960935043,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 26.0
- },
- "low": {
- "ecut": 16.0
- },
- "normal": {
- "ecut": 20.0
- }
- }
- },
- "Si": {
- "basename": "Si.psp8",
- "Z_val": 4.0,
- "l_max": 2,
- "md5": "45c393525680abc7b25445b8ec62bf83",
- "dfact_meV": 0.14564468100850006,
- "dfactprime_meV": 0.24230171913924484,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 24.0
- },
- "low": {
- "ecut": 14.0
- },
- "normal": {
- "ecut": 18.0
- }
- }
- },
- "P": {
- "basename": "P.psp8",
- "Z_val": 5.0,
- "l_max": 2,
- "md5": "35592df3bc13b6b759c1537803003316",
- "dfact_meV": 0.14214001236980747,
- "dfactprime_meV": 0.29291384117786673,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 28.0
- },
- "low": {
- "ecut": 18.0
- },
- "normal": {
- "ecut": 22.0
- }
- }
- },
- "Fe": {
- "basename": "Fe-sp.psp8",
- "Z_val": 16.0,
- "l_max": 2,
- "md5": "b1a6c6085aee6d23d80253cdcecbb587",
- "dfact_meV": 5.599087963470159,
- "dfactprime_meV": 9.21433064020024,
- "tags": [
- " GW"
- ],
- "hints": {
- "high": {
- "ecut": 53.0
- },
- "low": {
- "ecut": 41.0
- },
- "normal": {
- "ecut": 45.0
- }
- }
- }
- }
-}
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson.gz
new file mode 100644
index 0000000000..9ddc45af23
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/standard.djson.gz differ
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson
deleted file mode 100644
index 7c518a4685..0000000000
--- a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson
+++ /dev/null
@@ -1,122 +0,0 @@
-{
- "dojo_info": {
- "pp_type": "NC",
- "description": "Stringent table designed for GS applications (Small set of elements for testing purposes: Si, O, P, Al, Fe)",
- "xc_name": "PBE",
- "references": ["Dojo paper"],
- "authors": ["M. J. van Setten", "M. Giantomassi"],
- "dojo_dir": "ONCVPSP-PBE-PDv0.4"
- },
- "pseudos_metadata": {
- "O": {
- "basename": "O-high.psp8",
- "Z_val": 6.0,
- "l_max": 2,
- "md5": "0809a764092335b3e47855c0f93d8a2b",
- "dfact_meV": 1.2560607157786003,
- "dfactprime_meV": 4.040285582324057,
- "tags": [
- "GW"
- ],
- "hints": {
- "high": {
- "ecut": 52.0
- },
- "low": {
- "ecut": 42.0
- },
- "normal": {
- "ecut": 46.0
- }
- }
- },
- "Al": {
- "basename": "Al.psp8",
- "Z_val": 3.0,
- "l_max": 2,
- "md5": "57224185a50eb565dff7432e4aa35376",
- "dfact_meV": 0.5415764904603724,
- "dfactprime_meV": 1.2693657960935043,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 26.0
- },
- "low": {
- "ecut": 16.0
- },
- "normal": {
- "ecut": 20.0
- }
- }
- },
- "Si": {
- "basename": "Si.psp8",
- "Z_val": 4.0,
- "l_max": 2,
- "md5": "45c393525680abc7b25445b8ec62bf83",
- "dfact_meV": 0.14564468100850006,
- "dfactprime_meV": 0.24230171913924484,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 24.0
- },
- "low": {
- "ecut": 14.0
- },
- "normal": {
- "ecut": 18.0
- }
- }
- },
- "P": {
- "basename": "P.psp8",
- "Z_val": 5.0,
- "l_max": 2,
- "md5": "35592df3bc13b6b759c1537803003316",
- "dfact_meV": 0.14214001236980747,
- "dfactprime_meV": 0.29291384117786673,
- "tags": [
- " "
- ],
- "hints": {
- "high": {
- "ecut": 28.0
- },
- "low": {
- "ecut": 18.0
- },
- "normal": {
- "ecut": 22.0
- }
- }
- },
- "Fe": {
- "basename": "Fe-sp-high.psp8",
- "Z_val": 16.0,
- "l_max": 2,
- "md5": "f2747631c0e1355c32e3434d3bcc8f2b",
- "dfact_meV": 2.09212558024094,
- "dfactprime_meV": 3.0559749725257976,
- "tags": [
- " GW"
- ],
- "hints": {
- "high": {
- "ecut": 65.0
- },
- "low": {
- "ecut": 55.0
- },
- "normal": {
- "ecut": 59.0
- }
- }
- }
- }
-}
diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson.gz b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson.gz
new file mode 100644
index 0000000000..241c231be2
Binary files /dev/null and b/tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4/stringent.djson.gz differ