๐ 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 matchingElement
inComposition.__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()
inio.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 theAECCAR
s by @janosh in #3458 - Fix Vasprun not interpreting float overflow as nan by @tawe141 in #3452
- Aims bug fixes by @tpurcell90 in #3466
๐ Enhancements
- Add
LobsterMatrices
parser tolobster.io.outputs
by @naik-aakash in #3361 - Propagate site labels in
SymmetrizedStructure()
by @stefsmeets in #3423 - Add lattice velocities to Poscar by @gpetretto in #3428
- Add
summary_stats
key toVasprun.potcar_spec
by @esoteric-ephemera in #3434 - Deprecate
CifParser.get_structures()
in favor of newparse_structures
in whichprimitive
defaults toFalse
by @janosh in #3419 - FHI-aims IO Parsers by @tpurcell90 in #3435
๐งน House-Keeping
- Rename
Poscar.from_file()
check_for_POTCAR
tocheck_for_potcar
by @janosh in #3406 - Remove warning in cohp module by @JaGeo in #3418
- Drop
black
forruff 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
๐คทโโ๏ธ Other Changes
- Create jekyll-gh-pages.yml by @shyuep in #3410
- Make
from_(str|file)
(static->class)methods
by @janosh in #3429
New Contributors
- @RedStar-Iron made their first contribution in #3430
- @tawe141 made their first contribution in #3452
- @tpurcell90 made their first contribution in #3435