diff --git a/.github/release.yml b/.github/release.yml index 22dba0444aa..0c1827511d8 100644 --- a/.github/release.yml +++ b/.github/release.yml @@ -22,6 +22,8 @@ changelog: labels: [refactor] - title: ๐Ÿงช Tests labels: [tests] + - title: ๐Ÿงน Linting + labels: [linting] - title: ๐Ÿ”’ Security Fixes labels: [security] - title: ๐Ÿฅ Package Health diff --git a/docs/CHANGES.md b/docs/CHANGES.md index b080903b763..37ff3ef2b65 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,15 +6,86 @@ nav_order: 4 # Changelog +## v2024.8.8 + +### ๐ŸŽ‰ New Features + +* Add multiwfn QTAIM parsing capabilities by @espottesmith in https://github.com/materialsproject/pymatgen/pull/3926 + +### ๐Ÿ› Bug Fixes + +* Fix chemical system method for different oxidation states by @danielzuegner in https://github.com/materialsproject/pymatgen/pull/3915 +* Fix coordination number bug by @jmmshn in https://github.com/materialsproject/pymatgen/pull/3954 +* Fix Ion formula parsing bug; add more special formulas by @rkingsbury in https://github.com/materialsproject/pymatgen/pull/3942 +* Dedup `numpy`dependency in `pyproject` by @janosh in https://github.com/materialsproject/pymatgen/pull/3970 +* test_graph: add filename only to pdf list by @drew-parsons in https://github.com/materialsproject/pymatgen/pull/3972 +* Bugfix: `io.pwscf.PWInput.from_str()` by @jsukpark in https://github.com/materialsproject/pymatgen/pull/3931 +* Fix d2k function by @tpurcell90 in https://github.com/materialsproject/pymatgen/pull/3932 +* Assign frame properties to molecule/structure when indexing trajectory by @CompRhys in https://github.com/materialsproject/pymatgen/pull/3979 + +### ๐Ÿ›  Enhancements + +* `Element`/`Species`: order `full_electron_structure` by energy by @rkingsbury in https://github.com/materialsproject/pymatgen/pull/3944 +* Extend `CubicSupercell` transformation to also be able to look for orthorhombic cells by @JaGeo in https://github.com/materialsproject/pymatgen/pull/3938 +* Allow custom `.pmgrc.yaml` location via new `PMG_CONFIG_FILE` env var by @janosh in https://github.com/materialsproject/pymatgen/pull/3949 +* Fix MPRester tests and access phonon properties from the new API without having `mp-api` installed. by @AntObi in https://github.com/materialsproject/pymatgen/pull/3950 +* Adding Abinit magmoms from netCDF files to Structure.site_properties by @gbrunin in https://github.com/materialsproject/pymatgen/pull/3936 +* Parallel Joblib Process Entries by @CompRhys in https://github.com/materialsproject/pymatgen/pull/3933 +* Add OPTIMADE adapter by @ml-evs in https://github.com/materialsproject/pymatgen/pull/3876 +* Check Inputs to Trajectory. by @CompRhys in https://github.com/materialsproject/pymatgen/pull/3978 + +### ๐Ÿ“– Documentation + +* Replace expired BoltzTraP link by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3929 +* Correct method `get_projection_on_elements` docstring under `Procar` class by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3945 + +### ๐Ÿงน House-Keeping + +* Split VASP input sets into submodules by @janosh in https://github.com/materialsproject/pymatgen/pull/3865 + +### ๐Ÿšง CI + +* Install some optional dependencies in CI by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3786 + +### ๐Ÿ’ก Refactoring + +* Fix `Incar` `check_params` for `Union` type by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3958 + +### ๐Ÿฅ Package Health + +* build against NPY2 by @njzjz in https://github.com/materialsproject/pymatgen/pull/3894 + +### ๐Ÿท๏ธ Type Hints + +* Improve types for `electronic_structure.{bandstructure/cohp}` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3873 +* Improve types for `electronic_structure.{core/dos}` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3880 + +### ๐Ÿคทโ€โ™‚๏ธ Other Changes + +* switch to attr access interface for transformation matrix by @tsmathis in https://github.com/materialsproject/pymatgen/pull/3964 +* Fix import sorting by @janosh in https://github.com/materialsproject/pymatgen/pull/3968 +* Don't run `issue-metrics` on forks by @ab5424 in https://github.com/materialsproject/pymatgen/pull/3962 +* Enable Ruff rule family "N" and "S" by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3892 + +## New Contributors + +* @danielzuegner made their first contribution in https://github.com/materialsproject/pymatgen/pull/3915 +* @tsmathis made their first contribution in https://github.com/materialsproject/pymatgen/pull/3964 +* @jsukpark made their first contribution in https://github.com/materialsproject/pymatgen/pull/3931 + +**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2024.7.18...v2024.8.8 + ## v2024.7.18 -- Fix `setuptools` for packaging (#3934) -- Improve Keep Redundant Spaces algorithm for PatchedPhaseDiagram (#3900) -- Add electronic structure methods for Species (#3902) -- Migrate `spglib` to new `SpglibDataset` format with version 2.5.0 (#3923) -- SpaceGroup changes (#3859) -- Add MD input set to FHI-aims (#3896) + +* Fix `setuptools` for packaging (#3934) +* Improve Keep Redundant Spaces algorithm for PatchedPhaseDiagram (#3900) +* Add electronic structure methods for Species (#3902) +* Migrate `spglib` to new `SpglibDataset` format with version 2.5.0 (#3923) +* SpaceGroup changes (#3859) +* Add MD input set to FHI-aims (#3896) ## v2024.6.10 + * Fix bug in `update_charge_from_potcar` (#3866) * Fix bug in VASP parameter parsing (@mkhorton) * Add `strict_anions` option to `MaterialsProject2020Compatibility` (@mkhorton) diff --git a/pyproject.toml b/pyproject.toml index 8e6116f5243..d27514a211f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -76,7 +76,7 @@ dependencies = [ "uncertainties>=3.1.4", 'numpy>=1.25.0,<3.0', ] -version = "2024.7.18" +version = "2024.8.8" [project.urls] Homepage = "https://pymatgen.org"