atomate2 0.0.15

v0.0.15

on Python PyPI

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 #764
• Porting qchem into atomate2 by @rdguha1995 in #689
• Forcefield molecular dynamics and forcefield refactor by @esoteric-ephemera in #722
• Abinit workflows: static, non-scf and relaxation. by @davidwaroquiers in #183
• Add magnetic orderings workflow by @mattmcdermott in #432
• Add elastic workflow for FHI-aims by @tpurcell90 in #871
• Transition to pymatgen VASP input sets by @esoteric-ephemera in #854
• Add workflow to compute Gruneisen parameters by @naik-aakash in #752

Bug Fixes 🐛

• Fix tests and installation bug by @jmmshn in #765
• Add revert_default_dtype context manager to fix clashing global torch.dtype between MACE and CHGNet by @janosh in #766
• Fix TrajectoryObserver.to_ase_trajectory return type by @janosh in #852
• Fix JobStoreDocument attribute access by @mjwen in #710
• fix CP2K TaskDocument by @lory-w in #900
• Add back symprec kwarg to MP and MatPES set generators by @janosh in #947
• Fix MPID assignment in electrode workflow by @esoteric-ephemera in #956

Enhancements 🛠

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

Documentation 📖

• Corrected typo in doc by @rul048 in #775
• Add more details to the installation guide by @JaGeo in #810
• Add missing calculator_kwargs and remove outdated model/model_kwargs in ForceFieldRelaxMaker doc strings by @janosh in #830
• Document the option to run LOBSTER with one jobscript only by @JaGeo in #811
• Fix title hierarchies in VASP documentation by @JaGeo in #853
• Docs: add Document Models / emmet tutorial by @rkingsbury in #917
• Writing tutorial for high level overview of atomate2 concepts. by @QuantumChemist in #757
• Tutorial for blob storage with test by @jmmshn in #776
• [WIP] Documentation update by @AntObi in #850
• Added documentation about JSONStore usage within Installation by @abhardwaj73 in #945
• Remove README note about atomate2 mostly being for VASP by @Andrew-S-Rosen in #957
• Increase k-point density for MP GGA static calculations to close issue #844 by @esoteric-ephemera in #854
• Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in #854

House-Keeping 🧹

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

New Contributors

• @rul048 made their first contribution in #775
• @davidwaroquiers made their first contribution in #183
• @ansobolev made their first contribution in #889
• @lory-w made their first contribution in #900
• @AntObi made their first contribution in #850
• @abhardwaj73 made their first contribution in #945

Full Changelog: v0.0.14...v0.0.15