diff --git a/CHANGELOG.md b/CHANGELOG.md index 594221d75f..d735d0d581 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,13 +2,87 @@ ## v0.0.15 -## New Features ๐ŸŽ‰ -* Transition VASP calculations to use input sets defined in pymatgen by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 +**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 ๐ŸŽ‰ + +* 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 ๐Ÿ› + +* 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 ๐Ÿ›  + +* 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 ๐Ÿ“– + +* 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 ๐Ÿงน + +* 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 + ## v0.0.14 ### New Features ๐ŸŽ‰