Skip to content

Commit

Permalink
Update changelog
Browse files Browse the repository at this point in the history
  • Loading branch information
utf committed Feb 29, 2024
1 parent ba2bb8a commit 58703ef
Showing 1 changed file with 42 additions and 0 deletions.
42 changes: 42 additions & 0 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
@@ -1,5 +1,47 @@
# Change log

## v0.0.14

### New Features 🎉
* Add lobster mp workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/634
* Add FHI-aims DFT calculator by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/562
* Electrode Workflow by @jmmshn in https://github.com/materialsproject/atomate2/pull/655
* Equation of state (EOS) workflows by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/623
### Bug Fixes 🐛
* Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via `user_incar_settings` by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/648
* Prep for next `pymatgen` release by @janosh in https://github.com/materialsproject/atomate2/pull/690
* [bug fix] SC Matrix Checking Logic by @jmmshn in https://github.com/materialsproject/atomate2/pull/704
* Fix elastic conventional structure by @mjwen in https://github.com/materialsproject/atomate2/pull/706
* Add `KspacingMetalHandler` to VASP `_DEFAULT_HANDLERS` by @janosh in https://github.com/materialsproject/atomate2/pull/600
* Fix import error [ijson] by @naik-aakash in https://github.com/materialsproject/atomate2/pull/708
* Print invalid value and list valid ones in `PhononMaker` error messages by @janosh in https://github.com/materialsproject/atomate2/pull/728
* Update minimum `monty` version, allow newer `pydantic` by @mkhorton in https://github.com/materialsproject/atomate2/pull/720
* Fix phonon + Lobster flow by removing magmoms before passing to `phonopy` by @naik-aakash in https://github.com/materialsproject/atomate2/pull/751
* Fix MP query by @utf in https://github.com/materialsproject/atomate2/pull/755
### Enhancements 🛠
* add directory of task doc generation to phonon schema by @JaGeo in https://github.com/materialsproject/atomate2/pull/674
* Ensure MP VASP sets don't use auto_ismear, few other fixes by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/673
* Schema update > Update plot example LOBSTER workflow by @naik-aakash in https://github.com/materialsproject/atomate2/pull/682
* Modify `BadInputSetWarning` logic for relaxations of a likely metal by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/727
* Define `MLFF` `Enum` to ensure consistent force field names by @janosh in https://github.com/materialsproject/atomate2/pull/729
### Documentation 📖
* Update doc: adding metadata to flow by @naik-aakash in https://github.com/materialsproject/atomate2/pull/638
* Fix hyperlink in Docs by @naik-aakash in https://github.com/materialsproject/atomate2/pull/686
* Correct typo in doc by @JiQi535 in https://github.com/materialsproject/atomate2/pull/716
* Fix docstring on `MatPesMetaGGAStaticSetGenerator` by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/725
* Add `citation.cff` file, Zenodo record and readme "How to cite" section by @janosh in https://github.com/materialsproject/atomate2/pull/731
### House-Keeping 🧹
* Address TODO re missing asserts in `test_elastic_wf_with_mace()` by @janosh in https://github.com/materialsproject/atomate2/pull/679
* Update lobsterpy version by @naik-aakash in https://github.com/materialsproject/atomate2/pull/683
* Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in https://github.com/materialsproject/atomate2/pull/698

## New Contributors
* @JonathanSchmidt1 made their first contribution in https://github.com/materialsproject/atomate2/pull/648
* @rdguha1995 made their first contribution in https://github.com/materialsproject/atomate2/pull/161
* @JiQi535 made their first contribution in https://github.com/materialsproject/atomate2/pull/716

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.13...v0.0.14

## v0.0.13

### BREAKING CHANGE
Expand Down

0 comments on commit 58703ef

Please sign in to comment.