github materialsproject/pymatgen v2023.11.10

latest releases: v2024.9.17.1, v2024.9.17, v2024.9.10...
10 months ago

๐Ÿ› Bug Fixes

  • Fix LobsterMatrices calculated incorrectly by @naik-aakash in #3407
  • Fix test_relax_chgnet by @janosh in #3417
  • Breaking: return sum of Species with matching Element in Composition.__getitem__ by @janosh in #3427
  • Update inputs.py by @RedStar-Iron in #3430
  • Fix lattice velocities formatting by @gpetretto in #3433
  • Fix lobsterin dict inheritance and treat \t in lobsterins correctly by @JaGeo in #3439
  • Fix BSPlotterProjected.get_elt_projected_plots by @janosh in #3451
  • Fix Atoms.cluster_from_file() in io.feff.inputs giving wrong number of atoms by @kaifengZheng in #3426
  • Write test-created files to temporary directory, don't pollute test dir by @janosh in #3454
  • Issue stronger warning if bader is run without the AECCARs by @janosh in #3458
  • Fix Vasprun not interpreting float overflow as nan by @tawe141 in #3452
  • Aims bug fixes by @tpurcell90 in #3466

๐Ÿ›  Enhancements

๐Ÿงน House-Keeping

  • Rename Poscar.from_file() check_for_POTCAR to check_for_potcar by @janosh in #3406
  • Remove warning in cohp module by @JaGeo in #3418
  • Drop black for ruff format by @janosh in #3420
  • Refresh OPTIMADE aliases and update docstrings by @ml-evs in #3447
  • Use convenience exports from pymatgen/core/__init__.py where no risk of circular imports by @janosh in #3461
  • Move needlessly function-scoped imports to module scope by @janosh in #3462
  • Module-scoped imports by @janosh in #3464

๐Ÿคทโ€โ™‚๏ธ Other Changes

New Contributors

Don't miss a new pymatgen release

NewReleases is sending notifications on new releases.