materialsproject/pymatgen v2023.1.9

on GitHub

What's Changed

• Fix failing piezo tests by @janosh in #2729
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2722
• Document rare structure dependence of MaterialsProjectCompatibility corrections by @janosh in #2731
• Markdown readme by @janosh in #2733
• Fix extremum_icohpvalue() for ICOBILIST.lobster files by @naik-aakash in #2734
• use build to build packages by @njzjz in #2735
• Sunset module pymatgen/util/serialization.py by @janosh in #2736
• Fix lobsterout.get_doc() typo by @naik-aakash in #2737
• {ADMIN,CONTRIBUTING,LICENSE}.{rst->md} by @janosh in #2738
• rm MANIFEST.in by @janosh in #2739
• Resurrect requirements{,optional}.txt by @janosh in #2741
• Enable dependabot for pip by @janosh in #2742
• Fix loose endpoints in NEBPathfinder.string_relax() by @janosh in #2740
• QChem: add CMIRS solvent model support by @rkingsbury in #2215
• Added missing keyword from LOBSTER 4.1 to lobsterin generation class by @naik-aakash in #2764
• Fix CI by @janosh in #2767
• Cython linting by @janosh in #2769
• Add setup.py project_urls by @janosh in #2771
• Move VolumetricData to io/common and merge cube support by @nwinner in #2667
• Fix typo in Poscar get_string by @dgaines2 in #2774
• Update to the hashing systems for PotcarSingle that fixes some small bugs and allows for verification with the sha256 hash written in new POTCARs by @MichaelWolloch in #2762
• Fix lobster out doc by @naik-aakash in #2775
• BUG FIX for merged pull request #2762 by @MichaelWolloch in #2776
• Colorbar label for PDPlotter by @ab5424 in #2773
• Added methods to compute and compare DOS fingerprints by @naik-aakash in #2772
• Fix coord_list_mapping_pbc() by @janosh in #2782
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2789
• Cp2k 2.0 by @nwinner in #2672
• One attempt to fix ChemEnv error in tests by @JaGeo in #2792
• Prefer generator over list comprehension where equivalent by @janosh in #2793
• Added a missing multi element POTCAR file by @MichaelWolloch in #2796
• isort auto insert __future__ annotations import by @janosh in #2797
• Release v2023.1.9 by @janosh in #2798

New Contributors

• @njzjz made their first contribution in #2735

Full Changelog: v2022.11.7...v2023.1.9