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CHANGELOG.md

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## v0.0.15
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## New Features 🎉
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* Transition VASP calculations to use input sets defined in pymatgen by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
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**NOTE**: This version updates the VASP workflows to use input sets defined in pymatgen. Please make sure your pymatgen version is updated accordingly.
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### New Features 🎉
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* Add nequip force field relax- and staticmaker and corresponding tests by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/764
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* Porting qchem into atomate2 by @rdguha1995 in https://github.com/materialsproject/atomate2/pull/689
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* Forcefield molecular dynamics and forcefield refactor by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/722
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* Abinit workflows: static, non-scf and relaxation. by @davidwaroquiers in https://github.com/materialsproject/atomate2/pull/183
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* Add magnetic orderings workflow by @mattmcdermott in https://github.com/materialsproject/atomate2/pull/432
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* Add elastic workflow for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/871
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* Transition to pymatgen VASP input sets by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
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* Add workflow to compute Gruneisen parameters by @naik-aakash in https://github.com/materialsproject/atomate2/pull/752
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### Bug Fixes 🐛
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* Fix tests and installation bug by @jmmshn in https://github.com/materialsproject/atomate2/pull/765
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* 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
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* Fix `TrajectoryObserver.to_ase_trajectory` return type by @janosh in https://github.com/materialsproject/atomate2/pull/852
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* Fix JobStoreDocument attribute access by @mjwen in https://github.com/materialsproject/atomate2/pull/710
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* fix CP2K TaskDocument by @lory-w in https://github.com/materialsproject/atomate2/pull/900
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* Add back `symprec` kwarg to MP and MatPES set generators by @janosh in https://github.com/materialsproject/atomate2/pull/947
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* Fix MPID assignment in electrode workflow by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/956
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### Enhancements 🛠
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* Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/791
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* Add flexible filename and extension to phonon new_plotter by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/792
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* Simplify phonon `get_supercell_size()` and test clean up by @janosh in https://github.com/materialsproject/atomate2/pull/783
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* Add `fix_symmetry: bool = False` option to forcefield relax makers by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/789
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* Update LobsterTaskDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/723
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* `from_...` class methods now return `typing_extensions.Self` by @janosh in https://github.com/materialsproject/atomate2/pull/840
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* Make Fermi Energy Optional for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/793
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* Handling failures in elastic flow by @gpetretto in https://github.com/materialsproject/atomate2/pull/861
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* Bug in supercell matrix determination in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/872
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* Add possibility to use your own M3GNet potential by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/911
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* Equation of State workflow for FHI-aims by @ansobolev in https://github.com/materialsproject/atomate2/pull/889
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* Add NEP MLIP relax, static, and MD makers by @naik-aakash in https://github.com/materialsproject/atomate2/pull/893
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* add additional fields as kwargs to PhononBSDOSDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/910
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* Defect: Allow bulk SC calculation to be skipped. by @jmmshn in https://github.com/materialsproject/atomate2/pull/742
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* Add `SevenNetRelaxMaker` + `SevenNetStaticMaker` to force field jobs by @janosh in https://github.com/materialsproject/atomate2/pull/918
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* Lobster schema updates by @naik-aakash in https://github.com/materialsproject/atomate2/pull/924
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### Documentation 📖
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* Corrected typo in doc by @rul048 in https://github.com/materialsproject/atomate2/pull/775
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* Add more details to the installation guide by @JaGeo in https://github.com/materialsproject/atomate2/pull/810
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* Add missing `calculator_kwargs` and remove outdated `model`/`model_kwargs` in `ForceFieldRelaxMaker` doc strings by @janosh in https://github.com/materialsproject/atomate2/pull/830
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* Document the option to run LOBSTER with one jobscript only by @JaGeo in https://github.com/materialsproject/atomate2/pull/811
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* Fix title hierarchies in VASP documentation by @JaGeo in https://github.com/materialsproject/atomate2/pull/853
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* Docs: add Document Models / emmet tutorial by @rkingsbury in https://github.com/materialsproject/atomate2/pull/917
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* Writing tutorial for high level overview of atomate2 concepts. by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/757
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* Tutorial for blob storage with test by @jmmshn in https://github.com/materialsproject/atomate2/pull/776
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* [WIP] Documentation update by @AntObi in https://github.com/materialsproject/atomate2/pull/850
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* Added documentation about JSONStore usage within Installation by @abhardwaj73 in https://github.com/materialsproject/atomate2/pull/945
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* Remove README note about atomate2 mostly being for VASP by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/957
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* 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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* Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
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### House-Keeping 🧹
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* Make functions prefixed with `_` but cross-imported public by @janosh in https://github.com/materialsproject/atomate2/pull/767
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* Warn on non-default `ATOMATE2_CONFIG_FILE` that's not found by @janosh in https://github.com/materialsproject/atomate2/pull/794
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* Remove `abinit` `__all__` module star exports by @janosh in https://github.com/materialsproject/atomate2/pull/804
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* Turn `ForceFieldRelaxMaker._calculator` method into `calculator` property by @janosh in https://github.com/materialsproject/atomate2/pull/839
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* Update LobsterPy version in standard installation by @JaGeo in https://github.com/materialsproject/atomate2/pull/841
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* CI add `repository_dispatch` event for `pymatgen_ci_trigger` by @janosh in https://github.com/materialsproject/atomate2/pull/835
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* Add test for supercell matrix creation in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/873
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* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/894
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* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/946
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## New Contributors
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* @rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775
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* @davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183
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* @ansobolev made their first contribution in https://github.com/materialsproject/atomate2/pull/889
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* @lory-w made their first contribution in https://github.com/materialsproject/atomate2/pull/900
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* @AntObi made their first contribution in https://github.com/materialsproject/atomate2/pull/850
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* @abhardwaj73 made their first contribution in https://github.com/materialsproject/atomate2/pull/945
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**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.14...v0.0.15
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## v0.0.14
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### New Features 🎉

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