v0.0.14
New Features 🎉
- Add lobster mp workflow by @JaGeo in #634
- Add FHI-aims DFT calculator by @tpurcell90 in #562
- Electrode Workflow by @jmmshn in #655
- Equation of state (EOS) workflows by @esoteric-ephemera in #623
Bug Fixes 🐛
- Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via
user_incar_settings
by @JonathanSchmidt1 in #648 - Prep for next
pymatgen
release by @janosh in #690 - [bug fix] SC Matrix Checking Logic by @jmmshn in #704
- Fix elastic conventional structure by @mjwen in #706
- Add
KspacingMetalHandler
to VASP_DEFAULT_HANDLERS
by @janosh in #600 - Fix import error [ijson] by @naik-aakash in #708
- Print invalid value and list valid ones in
PhononMaker
error messages by @janosh in #728 - Update minimum
monty
version, allow newerpydantic
by @mkhorton in #720 - Fix phonon + Lobster flow by removing magmoms before passing to
phonopy
by @naik-aakash in #751 - Fix MP query by @utf in #755
Enhancements 🛠
- add directory of task doc generation to phonon schema by @JaGeo in #674
- Ensure MP VASP sets don't use auto_ismear, few other fixes by @esoteric-ephemera in #673
- Schema update > Update plot example LOBSTER workflow by @naik-aakash in #682
- Modify
BadInputSetWarning
logic for relaxations of a likely metal by @Andrew-S-Rosen in #727 - Define
MLFF
Enum
to ensure consistent force field names by @janosh in #729
Documentation 📖
- Update doc: adding metadata to flow by @naik-aakash in #638
- Fix hyperlink in Docs by @naik-aakash in #686
- Correct typo in doc by @JiQi535 in #716
- Fix docstring on
MatPesMetaGGAStaticSetGenerator
by @Andrew-S-Rosen in #725 - Add
citation.cff
file, Zenodo record and readme "How to cite" section by @janosh in #731
House-Keeping 🧹
- Address TODO re missing asserts in
test_elastic_wf_with_mace()
by @janosh in #679 - Update lobsterpy version by @naik-aakash in #683
- Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in #698
New Contributors
- @JonathanSchmidt1 made their first contribution in #648
- @rdguha1995 made their first contribution in #161
- @JiQi535 made their first contribution in #716
Full Changelog: v0.0.13...v0.0.14