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Published January 8, 2024 | Version v0.0.13
Software Open

materialsproject/atomate2: v0.0.13

Creators

  • 1. @virtualatoms
  • 2. Cambridge University
  • 3. Federal Institute for Materials Research and Testing
  • 4. LLNL
  • 5. Princeton University
  • 6. Bundesanstalt für Materialforschung und -prüfung
  • 7. University of Houston
  • 8. Lawrence Berkeley National Laboratory
  • 9. University of California, Berkeley
  • 10. Lawrence Berkeley National Lab, UC Berkeley
  • 11. @hackingmaterials
  • 12. Berkeley Lab
  • 13. BAM
  • 14. RWTH Aachen University
  • 15. Fritz Haber Institute

Description

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 https://github.com/materialsproject/atomate2/pull/587

Bug Fixes 🐛

  • Resolve bandstructure datastore bug by @JaGeo in https://github.com/materialsproject/atomate2/pull/605
  • Fix TypeError: PhononBSPlotter.save_plot() got an unexpected keyword argument img_format by @janosh in https://github.com/materialsproject/atomate2/pull/625
  • ForceFieldRelaxMaker default relax_cell to True by @janosh in https://github.com/materialsproject/atomate2/pull/635
  • Replace ase ExpCellFilter with FrechetCellFilter in Relaxer by @janosh in https://github.com/materialsproject/atomate2/pull/636
  • update lobsterpy version and schemas to match new version changes by @naik-aakash in https://github.com/materialsproject/atomate2/pull/637
  • Default create_thermal_displacements to False in VASP and forcefield PhononMaker by @janosh in https://github.com/materialsproject/atomate2/pull/647
  • Fix import of ASE filters when user has installed from PyPI and not gitlab by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/650
  • Mark schema fields with None default as Optional to pass pydantic v2 validation by @danielzuegner in https://github.com/materialsproject/atomate2/pull/651

Enhancements 🛠

  • Breaking: Unify previous directory Maker API by @janosh in https://github.com/materialsproject/atomate2/pull/593
  • Add keyword incar_exclude: Sequence[str] = None to fake_run_vasp() by @janosh in https://github.com/materialsproject/atomate2/pull/599
  • Allow prv_dir to be used more in defect wf by @jmmshn in https://github.com/materialsproject/atomate2/pull/585
  • Add MACE RelaxMaker and StaticMaker by @CompRhys in https://github.com/materialsproject/atomate2/pull/611
  • Update lobster task schema by @naik-aakash in https://github.com/materialsproject/atomate2/pull/529
  • Allow optimizer to be configured for MACE/GAP by @CompRhys in https://github.com/materialsproject/atomate2/pull/615
  • MACE Static/RelaxMakers default to loading mace_mp instead of test model by @janosh in https://github.com/materialsproject/atomate2/pull/614
  • Add optional 3rd static for PBE+U to MatPesStaticFlowMaker by @janosh in https://github.com/materialsproject/atomate2/pull/606
  • Use PyPI version of MACE by @utf in https://github.com/materialsproject/atomate2/pull/668
  • Multi step MD flow by @gpetretto in https://github.com/materialsproject/atomate2/pull/489

Documentation 📖

  • Add @CompRhys to contributors.md by @CompRhys in https://github.com/materialsproject/atomate2/pull/612

House-Keeping 🧹

  • Update GitHub Action versions by @janosh in https://github.com/materialsproject/atomate2/pull/640
  • Drop flake8 by @janosh in https://github.com/materialsproject/atomate2/pull/658
  • Enable all ruff rules by default by @janosh in https://github.com/materialsproject/atomate2/pull/663

New Contributors

  • @CompRhys made their first contribution in https://github.com/materialsproject/atomate2/pull/612
  • @danielzuegner made their first contribution in https://github.com/materialsproject/atomate2/pull/651

Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.12...v0.0.13

[contributors]: <> (CONTRIBUTOR SECTION) [nwinner]: https://github.com/nwinner [jageo]: https://github.com/JaGeo [zhuoying]: https://github.com/Zhuoying [jmmshn]: https://github.com/jmmshn [mkhorton]: https://github.com/mkhorton [QuantumChemist]: https://github.com/QuantumChemist [janosh]: https://github.com/janosh [mjwen]: https://github.com/mjwen [arosen]: https://github.com/Andrew-S-Rosen [rkingsbury]: https://github.com/rkingsbury [naik-aakash]: https://github.com/naik-aakash

Files

materialsproject/atomate2-v0.0.13.zip

Files (200.7 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/materialsproject/atomate2/tree/v0.0.13 (URL)