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2 | 2 |
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3 | 3 | ## v0.0.15
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4 | 4 |
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5 |
| -## New Features 🎉 |
6 |
| -* Transition VASP calculations to use input sets defined in pymatgen by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 |
| 5 | +**NOTE**: This version updates the VASP workflows to use input sets defined in pymatgen. Please make sure your pymatgen version is updated accordingly. |
| 6 | + |
| 7 | +### New Features 🎉 |
| 8 | + |
| 9 | +* Add nequip force field relax- and staticmaker and corresponding tests by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/764 |
| 10 | +* Porting qchem into atomate2 by @rdguha1995 in https://github.com/materialsproject/atomate2/pull/689 |
| 11 | +* Forcefield molecular dynamics and forcefield refactor by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/722 |
| 12 | +* Abinit workflows: static, non-scf and relaxation. by @davidwaroquiers in https://github.com/materialsproject/atomate2/pull/183 |
| 13 | +* Add magnetic orderings workflow by @mattmcdermott in https://github.com/materialsproject/atomate2/pull/432 |
| 14 | +* Add elastic workflow for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/871 |
| 15 | +* Transition to pymatgen VASP input sets by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 |
| 16 | +* Add workflow to compute Gruneisen parameters by @naik-aakash in https://github.com/materialsproject/atomate2/pull/752 |
7 | 17 |
|
8 | 18 | ### Bug Fixes 🐛
|
| 19 | + |
| 20 | +* Fix tests and installation bug by @jmmshn in https://github.com/materialsproject/atomate2/pull/765 |
| 21 | +* Add `revert_default_dtype` context manager to fix clashing global `torch.dtype` between MACE and CHGNet by @janosh in https://github.com/materialsproject/atomate2/pull/766 |
| 22 | +* Fix `TrajectoryObserver.to_ase_trajectory` return type by @janosh in https://github.com/materialsproject/atomate2/pull/852 |
| 23 | +* Fix JobStoreDocument attribute access by @mjwen in https://github.com/materialsproject/atomate2/pull/710 |
| 24 | +* fix CP2K TaskDocument by @lory-w in https://github.com/materialsproject/atomate2/pull/900 |
| 25 | +* Add back `symprec` kwarg to MP and MatPES set generators by @janosh in https://github.com/materialsproject/atomate2/pull/947 |
| 26 | +* Fix MPID assignment in electrode workflow by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/956 |
| 27 | + |
| 28 | +### Enhancements 🛠 |
| 29 | + |
| 30 | +* Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/791 |
| 31 | +* Add flexible filename and extension to phonon new_plotter by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/792 |
| 32 | +* Simplify phonon `get_supercell_size()` and test clean up by @janosh in https://github.com/materialsproject/atomate2/pull/783 |
| 33 | +* Add `fix_symmetry: bool = False` option to forcefield relax makers by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/789 |
| 34 | +* Update LobsterTaskDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/723 |
| 35 | +* `from_...` class methods now return `typing_extensions.Self` by @janosh in https://github.com/materialsproject/atomate2/pull/840 |
| 36 | +* Make Fermi Energy Optional for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/793 |
| 37 | +* Handling failures in elastic flow by @gpetretto in https://github.com/materialsproject/atomate2/pull/861 |
| 38 | +* Bug in supercell matrix determination in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/872 |
| 39 | +* Add possibility to use your own M3GNet potential by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/911 |
| 40 | +* Equation of State workflow for FHI-aims by @ansobolev in https://github.com/materialsproject/atomate2/pull/889 |
| 41 | +* Add NEP MLIP relax, static, and MD makers by @naik-aakash in https://github.com/materialsproject/atomate2/pull/893 |
| 42 | +* add additional fields as kwargs to PhononBSDOSDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/910 |
| 43 | +* Defect: Allow bulk SC calculation to be skipped. by @jmmshn in https://github.com/materialsproject/atomate2/pull/742 |
| 44 | +* Add `SevenNetRelaxMaker` + `SevenNetStaticMaker` to force field jobs by @janosh in https://github.com/materialsproject/atomate2/pull/918 |
| 45 | +* Lobster schema updates by @naik-aakash in https://github.com/materialsproject/atomate2/pull/924 |
| 46 | + |
| 47 | +### Documentation 📖 |
| 48 | + |
| 49 | +* Corrected typo in doc by @rul048 in https://github.com/materialsproject/atomate2/pull/775 |
| 50 | +* Add more details to the installation guide by @JaGeo in https://github.com/materialsproject/atomate2/pull/810 |
| 51 | +* Add missing `calculator_kwargs` and remove outdated `model`/`model_kwargs` in `ForceFieldRelaxMaker` doc strings by @janosh in https://github.com/materialsproject/atomate2/pull/830 |
| 52 | +* Document the option to run LOBSTER with one jobscript only by @JaGeo in https://github.com/materialsproject/atomate2/pull/811 |
| 53 | +* Fix title hierarchies in VASP documentation by @JaGeo in https://github.com/materialsproject/atomate2/pull/853 |
| 54 | +* Docs: add Document Models / emmet tutorial by @rkingsbury in https://github.com/materialsproject/atomate2/pull/917 |
| 55 | +* Writing tutorial for high level overview of atomate2 concepts. by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/757 |
| 56 | +* Tutorial for blob storage with test by @jmmshn in https://github.com/materialsproject/atomate2/pull/776 |
| 57 | +* [WIP] Documentation update by @AntObi in https://github.com/materialsproject/atomate2/pull/850 |
| 58 | +* Added documentation about JSONStore usage within Installation by @abhardwaj73 in https://github.com/materialsproject/atomate2/pull/945 |
| 59 | +* Remove README note about atomate2 mostly being for VASP by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/957 |
9 | 60 | * Increase k-point density for MP GGA static calculations to close issue https://github.com/materialsproject/atomate2/issues/844 by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
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10 | 61 | * Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
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11 | 62 |
|
| 63 | +### House-Keeping 🧹 |
| 64 | + |
| 65 | +* Make functions prefixed with `_` but cross-imported public by @janosh in https://github.com/materialsproject/atomate2/pull/767 |
| 66 | +* Warn on non-default `ATOMATE2_CONFIG_FILE` that's not found by @janosh in https://github.com/materialsproject/atomate2/pull/794 |
| 67 | +* Remove `abinit` `__all__` module star exports by @janosh in https://github.com/materialsproject/atomate2/pull/804 |
| 68 | +* Turn `ForceFieldRelaxMaker._calculator` method into `calculator` property by @janosh in https://github.com/materialsproject/atomate2/pull/839 |
| 69 | +* Update LobsterPy version in standard installation by @JaGeo in https://github.com/materialsproject/atomate2/pull/841 |
| 70 | +* CI add `repository_dispatch` event for `pymatgen_ci_trigger` by @janosh in https://github.com/materialsproject/atomate2/pull/835 |
| 71 | +* Add test for supercell matrix creation in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/873 |
| 72 | +* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/894 |
| 73 | +* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/946 |
| 74 | + |
| 75 | +## New Contributors |
| 76 | + |
| 77 | +* @rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775 |
| 78 | +* @davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183 |
| 79 | +* @ansobolev made their first contribution in https://github.com/materialsproject/atomate2/pull/889 |
| 80 | +* @lory-w made their first contribution in https://github.com/materialsproject/atomate2/pull/900 |
| 81 | +* @AntObi made their first contribution in https://github.com/materialsproject/atomate2/pull/850 |
| 82 | +* @abhardwaj73 made their first contribution in https://github.com/materialsproject/atomate2/pull/945 |
| 83 | + |
| 84 | +**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.14...v0.0.15 |
| 85 | + |
12 | 86 | ## v0.0.14
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13 | 87 |
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14 | 88 | ### New Features 🎉
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