materialsproject/pymatgen v2024.8.8

on GitHub

🎉 New Features

• Add multiwfn QTAIM parsing capabilities by @espottesmith in #3926

🐛 Bug Fixes

• Fix chemical system method for different oxidation states by @danielzuegner in #3915
• Fix coordination number bug by @jmmshn in #3954
• Fix Ion formula parsing bug; add more special formulas by @rkingsbury in #3942
• Dedup numpydependency in pyproject by @janosh in #3970
• test_graph: add filename only to pdf list by @drew-parsons in #3972
• Bugfix: io.pwscf.PWInput.from_str() by @jsukpark in #3931
• Fix d2k function by @tpurcell90 in #3932
• Assign frame properties to molecule/structure when indexing trajectory by @CompRhys in #3979

🛠 Enhancements

• Element/Species: order full_electron_structure by energy by @rkingsbury in #3944
• Extend CubicSupercell transformation to also be able to look for orthorhombic cells by @JaGeo in #3938
• Allow custom .pmgrc.yaml location via new PMG_CONFIG_FILE env var by @janosh in #3949
• Fix MPRester tests and access phonon properties from the new API without having mp-api installed. by @AntObi in #3950
• Adding Abinit magmoms from netCDF files to Structure.site_properties by @gbrunin in #3936
• Parallel Joblib Process Entries by @CompRhys in #3933
• Add OPTIMADE adapter by @ml-evs in #3876
• Check Inputs to Trajectory. by @CompRhys in #3978

📖 Documentation

• Replace expired BoltzTraP link by @DanielYang59 in #3929
• Correct method get_projection_on_elements docstring under Procar class by @DanielYang59 in #3945

🧹 House-Keeping

• Split VASP input sets into submodules by @janosh in #3865

🚧 CI

• Install some optional dependencies in CI by @DanielYang59 in #3786

💡 Refactoring

• Fix Incar check_params for Union type by @DanielYang59 in #3958

🏥 Package Health

• build against NPY2 by @njzjz in #3894

🏷️ Type Hints

• Improve types for electronic_structure.{bandstructure/cohp} by @DanielYang59 in #3873
• Improve types for electronic_structure.{core/dos} by @DanielYang59 in #3880

🤷‍♂️ Other Changes

• switch to attr access interface for transformation matrix by @tsmathis in #3964
• Fix import sorting by @janosh in #3968
• Don't run issue-metrics on forks by @ab5424 in #3962
• Enable Ruff rule family "N" and "S" by @DanielYang59 in #3892

New Contributors

• @danielzuegner made their first contribution in #3915
• @tsmathis made their first contribution in #3964
• @jsukpark made their first contribution in #3931

Full Changelog: v2024.7.18...v2024.8.8