Atomate2

Bug Fixes 🐛
* CP2K fixes by janosh in https://github.com/materialsproject/atomate2/pull/1056
* bug fix for linear strain passing in qha by JaGeo in https://github.com/materialsproject/atomate2/pull/1061
* Fix `generate_phonon_displacements` magmom removal side effect by janosh in https://github.com/materialsproject/atomate2/pull/1064
* Fixed Failing Abinit tests bis by VicTrqt in https://github.com/materialsproject/atomate2/pull/1108
Enhancements 🛠
* Add trajectory reporter to openmm workflow by orionarcher in https://github.com/materialsproject/atomate2/pull/1053
* `PhononMaker` add options to `calculate_pdos` and save force constants to file by chouyoudou in https://github.com/materialsproject/atomate2/pull/1008
* Allow `MatPesStaticFlowMaker(static2=None)` by janosh in https://github.com/materialsproject/atomate2/pull/997
Documentation 📖
* Minor docs cleanup by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/1047
* add openmm description to docs by JaGeo in https://github.com/materialsproject/atomate2/pull/1069
* Docs update, forcefield elastic convenience maker, forcefield enum hydration by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/1072
* Added the ChemRxiv citation by hrushikesh-s in https://github.com/materialsproject/atomate2/pull/1107
* Fix docs by janosh in https://github.com/materialsproject/atomate2/pull/1109
House-Keeping 🧹
* Fix minor phonon code formatting issues + typos by janosh in https://github.com/materialsproject/atomate2/pull/1070
* Fix bump phonopy by naik-aakash in https://github.com/materialsproject/atomate2/pull/1006
* update calorine version by naik-aakash in https://github.com/materialsproject/atomate2/pull/1083
* Deprecated `Structure.ntypesp` in pymatgen by jmmshn in https://github.com/materialsproject/atomate2/pull/1105

New Contributors
* chouyoudou made their first contribution in https://github.com/materialsproject/atomate2/pull/1008
* VicTrqt made their first contribution in https://github.com/materialsproject/atomate2/pull/1108

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.18...v0.0.19

New Features 🎉
* Aims magnetic ordering by tpurcell90 in https://github.com/materialsproject/atomate2/pull/922
* Ferroelectric Workflow 2 by fraricci in https://github.com/materialsproject/atomate2/pull/1012
* Feat: GW workflow with VASP by yanghan234 in https://github.com/materialsproject/atomate2/pull/808

Enhancements 🛠
* Allow energy minimization maker to report energies by orionarcher in https://github.com/materialsproject/atomate2/pull/1004
* Implementation to adjust get_supercell_size to also generate orthorhombic supercells by QuantumChemist in https://github.com/materialsproject/atomate2/pull/923
* MPMorph Flows by BryantLi-BLI in https://github.com/materialsproject/atomate2/pull/938

House-Keeping 🧹
* Fix `ruff` PLC0206 by janosh in https://github.com/materialsproject/atomate2/pull/1009
* Update MACE to 0.3.6 by orionarcher in https://github.com/materialsproject/atomate2/pull/1032
* Allow custom mace model by specifying "model" in calculator kwargs" by orionarcher in https://github.com/materialsproject/atomate2/pull/1017
* feat: add dedicated fireworks optional dependency (Fix 1033). by hongyi-zhao in https://github.com/materialsproject/atomate2/pull/1035
* Make testing utils importable by jmmshn in https://github.com/materialsproject/atomate2/pull/1037

New Contributors
* fraricci made their first contribution in https://github.com/materialsproject/atomate2/pull/1012
* hongyi-zhao made their first contribution in https://github.com/materialsproject/atomate2/pull/1035
* BryantLi-BLI made their first contribution in https://github.com/materialsproject/atomate2/pull/938
* yanghan234 made their first contribution in https://github.com/materialsproject/atomate2/pull/808

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.17...v0.0.18

Bug Fixes 🐛

* Fix `prev_dir` behavior in input set generator of `MPGGAStaticMaker` by Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/996

Documentation 📖

* Bump min supported Python to 3.10 by janosh in https://github.com/materialsproject/atomate2/pull/992

House-Keeping 🧹

* Excise openff dependency from OpenMM testing by orionarcher in https://github.com/materialsproject/atomate2/pull/993
* Use `pytest-split` to parallelize across 3 runners and speedup CI by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/985

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.16...v0.0.17

This release brings lots of new workflows and support for all ASE calculators.

New Features 🎉

* Anharmonicity Quantification workflow by 4kevinbeck5 in https://github.com/materialsproject/atomate2/pull/901
* Workflow for Quasi-harmonic approximation (forcefields and VASP) by JaGeo in https://github.com/materialsproject/atomate2/pull/903
* Atomate2 OpenMM integration & broader classical MD framework by orionarcher in https://github.com/materialsproject/atomate2/pull/782
* Frequency Flattening Optimizer by rohithsrinivaas in https://github.com/materialsproject/atomate2/pull/863
* Including VASP surface adsorption flow by itsduowang in https://github.com/materialsproject/atomate2/pull/691
* Generalize forcefields for generic ASE calculator support by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/940

Documentation 📖

* Input set tutorial by JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/780

House-Keeping 🧹

* Remove emmet `==` pin in `pyproject.toml` and update version in `strict` by Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/988

New Contributors

* 4kevinbeck5 made their first contribution in https://github.com/materialsproject/atomate2/pull/901
* orionarcher made their first contribution in https://github.com/materialsproject/atomate2/pull/782
* rohithsrinivaas made their first contribution in https://github.com/materialsproject/atomate2/pull/863
* itsduowang made their first contribution in https://github.com/materialsproject/atomate2/pull/691

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16

**NOTE**: This version updates the VASP workflows to use input sets defined in pymatgen. Please make sure your pymatgen version is updated accordingly.

New Features 🎉

* Add nequip force field relax- and staticmaker and corresponding tests by JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/764
* Porting qchem into atomate2 by rdguha1995 in https://github.com/materialsproject/atomate2/pull/689
* Forcefield molecular dynamics and forcefield refactor by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/722
* Abinit workflows: static, non-scf and relaxation. by davidwaroquiers in https://github.com/materialsproject/atomate2/pull/183
* Add magnetic orderings workflow by mattmcdermott in https://github.com/materialsproject/atomate2/pull/432
* Add elastic workflow for FHI-aims by tpurcell90 in https://github.com/materialsproject/atomate2/pull/871
* Transition to pymatgen VASP input sets by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
* Add workflow to compute Gruneisen parameters by naik-aakash in https://github.com/materialsproject/atomate2/pull/752

Bug Fixes 🐛

* Fix tests and installation bug by jmmshn in https://github.com/materialsproject/atomate2/pull/765
* 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
* Fix `TrajectoryObserver.to_ase_trajectory` return type by janosh in https://github.com/materialsproject/atomate2/pull/852
* Fix JobStoreDocument attribute access by mjwen in https://github.com/materialsproject/atomate2/pull/710
* fix CP2K TaskDocument by lory-w in https://github.com/materialsproject/atomate2/pull/900
* Add back `symprec` kwarg to MP and MatPES set generators by janosh in https://github.com/materialsproject/atomate2/pull/947
* Fix MPID assignment in electrode workflow by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/956

Enhancements 🛠

* Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result by QuantumChemist in https://github.com/materialsproject/atomate2/pull/791
* Add flexible filename and extension to phonon new_plotter by QuantumChemist in https://github.com/materialsproject/atomate2/pull/792
* Simplify phonon `get_supercell_size()` and test clean up by janosh in https://github.com/materialsproject/atomate2/pull/783
* Add `fix_symmetry: bool = False` option to forcefield relax makers by JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/789
* Update LobsterTaskDoc by naik-aakash in https://github.com/materialsproject/atomate2/pull/723
* `from_...` class methods now return `typing_extensions.Self` by janosh in https://github.com/materialsproject/atomate2/pull/840
* Make Fermi Energy Optional for FHI-aims by tpurcell90 in https://github.com/materialsproject/atomate2/pull/793
* Handling failures in elastic flow by gpetretto in https://github.com/materialsproject/atomate2/pull/861
* Bug in supercell matrix determination in phonon workflow by JaGeo in https://github.com/materialsproject/atomate2/pull/872
* Add possibility to use your own M3GNet potential by QuantumChemist in https://github.com/materialsproject/atomate2/pull/911
* Equation of State workflow for FHI-aims by ansobolev in https://github.com/materialsproject/atomate2/pull/889
* Add NEP MLIP relax, static, and MD makers by naik-aakash in https://github.com/materialsproject/atomate2/pull/893
* add additional fields as kwargs to PhononBSDOSDoc by naik-aakash in https://github.com/materialsproject/atomate2/pull/910
* Defect: Allow bulk SC calculation to be skipped. by jmmshn in https://github.com/materialsproject/atomate2/pull/742
* Add `SevenNetRelaxMaker` + `SevenNetStaticMaker` to force field jobs by janosh in https://github.com/materialsproject/atomate2/pull/918
* Lobster schema updates by naik-aakash in https://github.com/materialsproject/atomate2/pull/924

Documentation 📖

* Corrected typo in doc by rul048 in https://github.com/materialsproject/atomate2/pull/775
* Add more details to the installation guide by JaGeo in https://github.com/materialsproject/atomate2/pull/810
* Add missing `calculator_kwargs` and remove outdated `model`/`model_kwargs` in `ForceFieldRelaxMaker` doc strings by janosh in https://github.com/materialsproject/atomate2/pull/830
* Document the option to run LOBSTER with one jobscript only by JaGeo in https://github.com/materialsproject/atomate2/pull/811
* Fix title hierarchies in VASP documentation by JaGeo in https://github.com/materialsproject/atomate2/pull/853
* Docs: add Document Models / emmet tutorial by rkingsbury in https://github.com/materialsproject/atomate2/pull/917
* Writing tutorial for high level overview of atomate2 concepts. by QuantumChemist in https://github.com/materialsproject/atomate2/pull/757
* Tutorial for blob storage with test by jmmshn in https://github.com/materialsproject/atomate2/pull/776
* [WIP] Documentation update by AntObi in https://github.com/materialsproject/atomate2/pull/850
* Added documentation about JSONStore usage within Installation by abhardwaj73 in https://github.com/materialsproject/atomate2/pull/945
* Remove README note about atomate2 mostly being for VASP by Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/957
* 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
* Adds missing MAGMOMs for MatPES jobs by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854

House-Keeping 🧹

* Make functions prefixed with `_` but cross-imported public by janosh in https://github.com/materialsproject/atomate2/pull/767
* Warn on non-default `ATOMATE2_CONFIG_FILE` that's not found by janosh in https://github.com/materialsproject/atomate2/pull/794
* Remove `abinit` `__all__` module star exports by janosh in https://github.com/materialsproject/atomate2/pull/804
* Turn `ForceFieldRelaxMaker._calculator` method into `calculator` property by janosh in https://github.com/materialsproject/atomate2/pull/839
* Update LobsterPy version in standard installation by JaGeo in https://github.com/materialsproject/atomate2/pull/841
* CI add `repository_dispatch` event for `pymatgen_ci_trigger` by janosh in https://github.com/materialsproject/atomate2/pull/835
* Add test for supercell matrix creation in phonon workflow by JaGeo in https://github.com/materialsproject/atomate2/pull/873
* `ruff` fixes by janosh in https://github.com/materialsproject/atomate2/pull/894
* `ruff` fixes by janosh in https://github.com/materialsproject/atomate2/pull/946

New Contributors

* rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775
* davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183
* ansobolev made their first contribution in https://github.com/materialsproject/atomate2/pull/889
* lory-w made their first contribution in https://github.com/materialsproject/atomate2/pull/900
* AntObi made their first contribution in https://github.com/materialsproject/atomate2/pull/850
* abhardwaj73 made their first contribution in https://github.com/materialsproject/atomate2/pull/945

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.14...v0.0.15

New Features 🎉

* Add lobster mp workflow by JaGeo in https://github.com/materialsproject/atomate2/pull/634
* Add FHI-aims DFT calculator by tpurcell90 in https://github.com/materialsproject/atomate2/pull/562
* Electrode Workflow by jmmshn in https://github.com/materialsproject/atomate2/pull/655
* Equation of state (EOS) workflows by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/623

Bug Fixes 🐛

* Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via `user_incar_settings` by JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/648
* Prep for next `pymatgen` release by janosh in https://github.com/materialsproject/atomate2/pull/690
* fix SC Matrix Checking Logic by jmmshn in https://github.com/materialsproject/atomate2/pull/704
* Fix elastic conventional structure by mjwen in https://github.com/materialsproject/atomate2/pull/706
* Add `KspacingMetalHandler` to VASP `_DEFAULT_HANDLERS` by janosh in https://github.com/materialsproject/atomate2/pull/600
* Fix import error [ijson] by naik-aakash in https://github.com/materialsproject/atomate2/pull/708
* Print invalid value and list valid ones in `PhononMaker` error messages by janosh in https://github.com/materialsproject/atomate2/pull/728
* Update minimum `monty` version, allow newer `pydantic` by mkhorton in https://github.com/materialsproject/atomate2/pull/720
* Fix phonon + Lobster flow by removing magmoms before passing to `phonopy` by naik-aakash in https://github.com/materialsproject/atomate2/pull/751
* Fix MP query by utf in https://github.com/materialsproject/atomate2/pull/755

Enhancements 🛠

* add directory of task doc generation to phonon schema by JaGeo in https://github.com/materialsproject/atomate2/pull/674
* Ensure MP VASP sets don't use auto_ismear, few other fixes by esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/673
* Schema update > Update plot example LOBSTER workflow by naik-aakash in https://github.com/materialsproject/atomate2/pull/682
* Modify `BadInputSetWarning` logic for relaxations of a likely metal by Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/727
* Define `MLFF` `Enum` to ensure consistent force field names by janosh in https://github.com/materialsproject/atomate2/pull/729

Documentation 📖

* Update doc: adding metadata to flow by naik-aakash in https://github.com/materialsproject/atomate2/pull/638
* Fix hyperlink in Docs by naik-aakash in https://github.com/materialsproject/atomate2/pull/686
* Correct typo in doc by JiQi535 in https://github.com/materialsproject/atomate2/pull/716
* Fix docstring on `MatPesMetaGGAStaticSetGenerator` by Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/725
* Add `citation.cff` file, Zenodo record and readme "How to cite" section by janosh in https://github.com/materialsproject/atomate2/pull/731

House-Keeping 🧹

* Address TODO re missing asserts in `test_elastic_wf_with_mace()` by janosh in https://github.com/materialsproject/atomate2/pull/679
* Update lobsterpy version by naik-aakash in https://github.com/materialsproject/atomate2/pull/683
* Fix all ruff PT011 (not checking error message when testing exceptions) by janosh in https://github.com/materialsproject/atomate2/pull/698

New Contributors

* JonathanSchmidt1 made their first contribution in https://github.com/materialsproject/atomate2/pull/648
* rdguha1995 made their first contribution in https://github.com/materialsproject/atomate2/pull/161
* JiQi535 made their first contribution in https://github.com/materialsproject/atomate2/pull/716

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.13...v0.0.14