atomate2 0.0.13

v0.0.13

on Python PyPI

BREAKING CHANGE

The API of Maker.maker for all workflows (VASP, CP2K, force fields) have been modified. Previously, this function had custom arguments for previous calculation directories (e.g., prev_vasp_dir, prev_cp2k_dir). These arguments have been standardised to prev_dir. Accordingly, the code used to chain workflows has changed and should be updated in all workflows (simply change prev_*_dir to prev_dir).

New Features 🎉

• Add setting VASP_RUN_DDEC6: bool = False by @janosh in #587

Bug Fixes 🐛

• Resolve bandstructure datastore bug by @JaGeo in #605
• Fix TypeError: PhononBSPlotter.save_plot() got an unexpected keyword argument img_format by @janosh in #625
• ForceFieldRelaxMaker default relax_cell to True by @janosh in #635
• Replace ase ExpCellFilter with FrechetCellFilter in Relaxer by @janosh in #636
• update lobsterpy version and schemas to match new version changes by @naik-aakash in #637
• Default create_thermal_displacements to False in VASP and forcefield PhononMaker by @janosh in #647
• Fix import of ASE filters when user has installed from PyPI and not gitlab by @esoteric-ephemera in #650
• Mark schema fields with None default as Optional to pass pydantic v2 validation by @danielzuegner in #651

Enhancements 🛠

• Breaking: Unify previous directory Maker API by @janosh in #593
• Add keyword incar_exclude: Sequence[str] = None to fake_run_vasp() by @janosh in #599
• Allow prv_dir to be used more in defect wf by @jmmshn in #585
• Add MACE RelaxMaker and StaticMaker by @CompRhys in #611
• Update lobster task schema by @naik-aakash in #529
• Allow optimizer to be configured for MACE/GAP by @CompRhys in #615
• MACE Static/RelaxMakers default to loading mace_mp instead of test model by @janosh in #614
• Add optional 3rd static for PBE+U to MatPesStaticFlowMaker by @janosh in #606
• Use PyPI version of MACE by @utf in #668
• Multi step MD flow by @gpetretto in #489

Documentation 📖

• Add @CompRhys to contributors.md by @CompRhys in #612

House-Keeping 🧹

• Update GitHub Action versions by @janosh in #640
• Drop flake8 by @janosh in #658
• Enable all ruff rules by default by @janosh in #663

New Contributors

• @CompRhys made their first contribution in #612
• @danielzuegner made their first contribution in #651

Full Changelog: v0.0.12...v0.0.13