github materialsproject/pymatgen v2023.9.25

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

What's Changed

๐Ÿ› Bug Fixes

  • Fix MPSOCSet raising ValueError on structure=None by @janosh in #3310
  • Fix AttributeError in BSPlotter.get_plot() by @janosh in #3327
  • Use ax = fig.add_subplot(projection='3d') to create Axes3D by @janosh in #3330
  • Fix breaking change to CoherentInterfaceBuilder.get_interfaces by @janosh in #3337
  • Add properties @property/docstring to IStructure by @mkhorton in #3338
  • Always return 0 for Composition.oxi_state_guesses() of diatomic molecules by @janosh in #3332
  • Fix: TestMITMPRelaxSet.test_nelect claimed to but wasn't testing disordered structure by @janosh in #3344

๐Ÿ›  Enhancements

  • Allow usage of calculate_ng with a custom ENCUT and PREC values for VASP input sets by @matthewkuner in #3314
  • Fix TestPotcar.test_write polluting git repo on failure by @janosh in #3347

๐Ÿ“– Documentation

๐Ÿงน House-Keeping

  • Fix internal SymmOp.from_xyz_string and MagSymmOp.from_xyzt_string deprecation warnings by @janosh in #3315
  • Fix ruff A001 violations: Variable is shadowing a Python builtin by @janosh in #3331
  • Delete unused or numpy-provided routines from pymatgen.util.num by @janosh in #3333
  • fix ruff FBT003: Boolean positional value in function call by @janosh in #3335
  • Snake case test method names by @janosh in #3339

๐Ÿคทโ€โ™‚๏ธ Other Changes

Full Changelog: v2023.9.10...v2023.9.25

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