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‎LICENCE‎

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GNU LESSER GENERAL PUBLIC LICENSE
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Version 3, 29 June 2007
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Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
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Everyone is permitted to copy and distribute verbatim copies
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of this license document, but changing it is not allowed.
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This version of the GNU Lesser General Public License incorporates
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the terms and conditions of version 3 of the GNU General Public
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License, supplemented by the additional permissions listed below.
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0. Additional Definitions.
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As used herein, "this License" refers to version 3 of the GNU Lesser
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General Public License, and the "GNU GPL" refers to version 3 of the GNU
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General Public License.
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‎MANIFEST.in‎

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include LICENCE
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include README.md

‎README.md‎

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- `mag_rotate_angle`: the angle of rotation of magnetic moment. Unit in degree. If is null, will not rotate the magnetic moment.
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- `mag_tilt_angle`: the angle of tilt of magnetic moment. Unit in degree. If is null, will not tilt the magnetic moment.
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- `mag_norm_dist`: the distance of magnetic moment to the normal direction. If is null, will not move the magnetic moment. Unit in $\mu_B$.\
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Note1: the perturbation of magnetic moment is only valid for the spin-constrained atom that the "sc" of at leaset one magnetic component is 1.
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Note2: the value can also be a list of two values, which means the minimum and maximum value of perturbation. Such as for `atom_pert_dist`: [0.1,0.15], means the perturbation distance of atom is between 0.1 and 0.15 Angstrom, and if the two values are same, the perturbation distance is fixed.
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- `pp_dict`: the pseudopotential dict. The key is the element name, and the value is the pseudopotential file name. Such as: {"H":"H.psp8","O":"O.psp8"}.
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- `orb_dict`: the orbital dict. The key is the element name, and the value is the orbital file name. Such as: {"H":"H.orb","O":"O.orb"}.

‎abacustest/__init__.py‎

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‎abacustest/constant.py‎

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'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, \
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'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103}
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RECOMMAND_IMAGE = "registry.dp.tech/dptech/abacus-stable:LTSv3.10"

‎abacustest/launching/comm_class_rundft.py‎

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from typing import Literal
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import re
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from . import comm_class
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from abacustest.constant import RECOMMAND_IMAGE
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class Image(BaseModel):
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type: Literal["Local Image"]
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image: String = Field(default="registry.dp.tech/deepmodeling/abacus-intel:latest",
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image: String = Field(default=RECOMMAND_IMAGE,
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title="",
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description="",)
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class ImageBohrium(BaseModel):
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type: Literal["Use Bohrium Image"]
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image: String = Field(default=BohriumMachineType("registry.dp.tech/deepmodeling/abacus-intel:latest"),
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image: String = Field(default=BohriumMachineType(RECOMMAND_IMAGE),
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title="Bohrium Image Address",
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description="",)
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bohrium_machine_type: BohriumMachineType = Field(default=BohriumMachineType("c32_m64_cpu"))

‎abacustest/launching/comm_func.py‎

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import shutil
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import select
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import copy
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from dp.metadata import MetadataContext
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from dp.metadata.utils.storage import TiefblueStorageClient
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#from dp.metadata import MetadataContext
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#from dp.metadata.utils.storage import TiefblueStorageClient
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from dflow import download_artifact, S3Artifact, config, s3_config
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from dflow.plugins import bohrium
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from dflow.plugins.bohrium import TiefblueClient
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content += "</table>"
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return content
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'''
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def get_datahub_dataset(bohrium_username, bohrium_password, bohrium_project, urn, download_path=None):
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metadata_storage_client = TiefblueStorageClient(
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bohrium_username, bohrium_password, bohrium_project)
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artifact = S3Artifact(key=dataset.uri)
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download_artifact(artifact, path=download_path)
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return dataset
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'''
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def unpack(filepath, output_path, filetype=None, get_support_filetype=False):
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# if file type is not supportted, just copy the file to output_path

‎abacustest/launching/get_aim_data.py‎

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from pprint import pprint
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from typing import Iterator
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from tqdm import tqdm
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from loguru import logger
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#from loguru import logger
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from aim.storage.treeutils import decode_tree
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def decode_encoded_tree_stream(stream: Iterator[bytes], concat_chunks=False) -> bytes:
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all_run_infos = []
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all_run = []
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experiment_info = get_experiment_info(experiment_id, token)
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logger.info(experiment_info)
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#logger.info(experiment_info)
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total = experiment_info['run_count']
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needed_tags = set(needed_tags) if needed_tags else None
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with tqdm(total=total) as pbar:
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except KeyError: # already empty
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break
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elapsed = time.time() - start
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logger.info(f'All done! elapsed: {elapsed}')
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#logger.info(f'All done! elapsed: {elapsed}')
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return all_run,all_run_infos
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'''

‎abacustest/launching/launching.py‎

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import traceback
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from dp.launching.cli import SubParser,run_sp_and_exit,default_exception_handler
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from abacustest.launching import (model_normal,
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model_selfDefine,
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model_summary,
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model_postdft,
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model_predft,
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model_advanced,
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from dp.launching.cli import (
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SubParser,
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default_minimal_exception_handler,
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run_sp_and_exit,
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to_runner,
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default_exception_handler
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)
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from abacustest.launching import (
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#model_normal,
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#model_selfDefine,
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#model_summary,
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#model_postdft,
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#model_predft,
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#model_advanced,
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model_expert,
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model_report,
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model_reuse,
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model_phonon,
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model_fdforce,
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model_fdmagforce,
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model_fdstress
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model_fdstress,
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model_autoAbacus
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)
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# "SettingFileDatasets":SubParser(model_selfDefine.SelfDefineDatasetsModel,model_selfDefine.SelfDefineModelRunner,"run self-defined model(use launching datasets as input)"),
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#"UploadDatasets":SubParser(model_uploadDataset.UplaodDatasetModel,model_uploadDataset.UplaodDatasetModelRunner,"upload datasets to datahub"),
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# "Report":SubParser(model_report.ReportModel,model_report.ReportModelRunner,"report metrics.json"),
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"06-FDMagForce": SubParser(model_fdmagforce.FDMagForceModel,model_fdmagforce.FDMagForceModelRunner,"Do finite difference magnetic force calculation. Need mag_force_info.txt file in each example inputs."),
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"07-AutoRun": SubParser(model_autoAbacus.AutoABACUSModel,model_autoAbacus.AutoABACUSRunner,"Auto run abacus jobs"),
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"06-FDMagForce": SubParser(model_fdmagforce.FDMagForceModel,model_fdmagforce.FDMagForceModelRunner,"Do finite difference magnetic force calculation. Need mag_force_info.txt file in each example inputs."),
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"05-FDStress": SubParser(model_fdstress.FDStressModel,model_fdstress.FDStressModelRunner,"Do finite difference stress calculation."),
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"04-FDForce": SubParser(model_fdforce.FDForceModel,model_fdforce.FDForceModelRunner,"Do finite difference force calculation. Need info.txt file in each example inputs."),
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"03-Phonon": SubParser(model_phonon.PhononModel,model_phonon.PhononModelRunner,"Calculate phonon"),

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