From 58703efccaebe87376ef2fdb58ef8bcea3816e09 Mon Sep 17 00:00:00 2001 From: Alex Ganose Date: Thu, 29 Feb 2024 13:54:40 +0000 Subject: [PATCH] Update changelog --- CHANGELOG.md | 42 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 3654580be..6265ffb66 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,47 @@ # Change log +## v0.0.14 + +### New Features ๐ŸŽ‰ +* 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 ๐Ÿ› +* 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 ๐Ÿ›  +* 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 ๐Ÿ“– +* 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 ๐Ÿงน +* 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