v0.0.13

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