Releases
v2023.11.10
janosh
released this
10 Nov 21:27
🐛 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 AECCAR
s by @janosh in #3458
Fix Vasprun not interpreting float overflow as nan by @tawe141 in #3452
Aims bug fixes by @tpurcell90 in #3466
🛠 Enhancements
🧹 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
🤷♂️ Other Changes
New Contributors
You can’t perform that action at this time.