What's Changed
๐ Bug Fixes
- Fix
MPSOCSet
raising ValueError onstructure=None
by @janosh in #3310 - Fix
AttributeError
inBSPlotter.get_plot()
by @janosh in #3327 - Use
ax = fig.add_subplot(projection='3d')
to createAxes3D
by @janosh in #3330 - Fix breaking change to
CoherentInterfaceBuilder.get_interfaces
by @janosh in #3337 - Add
properties
@property/docstring toIStructure
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
๐ 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
๐ Documentation
- Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in #3311
- Google-style doc strings for class attributes by @janosh in #3320
- More Google-style class attribute doc strings by @janosh in #3323
- Readme notice regarding updated pymatgen publication by @janosh in #3325
- Breaking: rename
get_ax3d_fig_plt->get_ax3d_fig
andget_ax_fig_plt->get_ax_fig
plus no longer returnplt
by @janosh in #3329
๐งน House-Keeping
- Fix internal
SymmOp.from_xyz_string
andMagSymmOp.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
๐คทโโ๏ธ Other Changes
Full Changelog: v2023.9.10...v2023.9.25