v2023.12.18
What's Changed
🐛 Bug Fixes
- Improve doc strings substitution_probability.py by @JaGeo in #3477
- Convert all FHI-aims stresses to be 3x3 instead of Voigt notation by @tpurcell90 in #3476
- Revert
pymatgen/symmetry/groups.py
module-scopedSymmOp
import causing circular import by @janosh in #3486 - fix reciprocal_density in MPHSEBSSet and tests by @fraricci in #3499
- fix TypeError when attr force_field not exists by @xjf729 in #3495
- Fix pdplotter.show with matplotlib backend by @lbluque in #3493
- Fix legend label order in
PhononBSPlotter.plot_compare()
by @janosh in #3510
🛠 Enhancements
- Define
PBE64Base.yaml
for new VASP PBE_64 POTCARs by @janosh in #3470 (Structure|Molecule).alphabetical_formula
by @janosh in #3478- Improvements to
PhononDosPlotter
andPhononBSPlotter
by @janosh in #3479 PhononDosPlotter.plot_dos()
add support for existingplt.Axes
by @janosh in #3487- Allow Structure.interpolate to extrapolate by @kyledmiller in #3467
- Updates for Vasprun with MD simulations by @gpetretto in #3489
- Add gradient, Hessian, and orbital coeffs scratch file parsers to
pymatgen.io.qchem.outputs
by @Andrew-S-Rosen in #3483 - Add multipole parsing for Q-Chem IO by @espottesmith in #3490
CifParser
only warn aboutprimitive
default value change toFalse
if not passed toparse_structures
explicitly by @janosh in #3505PhononBSPlotter.plot_compare()
add legend labels by @janosh in #3507- Define arithmetic ops
__add__
__sub__
__mul__
__neg__
__eq__
forPhononDos
with tests by @janosh in #3511 - Equalize
Phonon(Dos|BS)Plotter
colors, allow custom plot settings per-DOS by @janosh in #3514 - Add bold flag to
latexify
by @janosh in #3516 Composition
raiseValueError
ifformula
string is only numbers and spaces by @janosh in #3517- Raise
ValueError
forfloat('NaN')
inComposition
by @janosh in #3519 - Add
PhononDos.mae()
andPhononBandStructure.has_imaginary_gamma_freq()
methods by @janosh in #3520 PhononDos.get_smeared_densities
return unchanged forsigma=0
by @janosh in #3524- Add
PhononDos.get_last_peak()
by @janosh in #3525
📖 Documentation
- QCInput: add docstrings for svp and pcm_nonels by @rkingsbury in #3522
🚀 Performance
🧪 Tests
🏷️ Type Hints
New Contributors
- @kyledmiller made their first contribution in #3467
Full Changelog: v2023.11.12...v2023.12.18