v2023.9.2

What's Changed

• Add Lattice property params_dict by @janosh in #3239
• Generate SupercellTransformation from minimum boundary distance by @JiQi535 in #3238
• More concise test_from_boundary_distance by @janosh in #3242
• Breaking: remove deprecated keyword properties from Species by @janosh in #3243
• Typo in Docs for PeriodicsSite by @jmmshn in #3249
• Fix Vasprun.converged_electronic check if ALGO=CHI in INCAR by @janosh in #3250
• Breaking: Have plot methods return plt.Axes object, not matplotlib module by @janosh in #3237
• Fix ruff D212 by @janosh in #3251
• Fix some Kpoints generated using wrong mesh types by @matthewkuner in #3245
• read mag from OSZICAR by @chiang-yuan in #3146
• Use numpy.testing.assert_allclose over assert np.allclose by @janosh in #3253
• Don't let tests pollute the pymatgen repo by @janosh in #3255
• Update compatibility.md by @mbercx in #3260
• Google-style doc string return types by @janosh in #3258
• Quasi-RRHO Thermochemistry Analysis Module by @arepstein in #2028
• Add keyword check_occu: bool = True to CifParser.get_structures() by @jonathanjdenney in #2836
• Fix bug in feff inputs.py by @kaifengZheng in #3256
• Cancel concurrent CI runs to save budget by @janosh in #3263
• Fix Procar.get_projection_on_elements for structures with multiple same-element ionic sites by @Na-Kawa in #3261
• Fix TestMPScanStaticSet.test_as_from_dict() by @janosh in #3266
• Bump activesupport from 7.0.6 to 7.0.7.2 in /docs by @dependabot in #3267
• Fix TestMPStaticSet using MPRelaxSet in test_user_incar_kspacing and test_kspacing_override by @janosh in #3268
• Fix nelectrons not updating when replacing species in Molecule by @janosh in #3269
• Add properties to Structure and Molecule by @gpetretto in #3264
• Fix CifParser.get_structures(check_occu=False) by @janosh in #3272
• Add PotcarSingle.__repr__ by @janosh in #3273
• __str__ to __repr__ by @janosh in #3274
• Ion: handle dissolved gas formulas by @rkingsbury in #3275
• Add VASP input set MatPESStaticSet by @SophiaRuan in #3254
• Fix test_valid_magmom_struct() error message regex by @janosh in #3276
• fix tests of MatPESStaticSet by @SophiaRuan in #3281
• Breaking: bump minimum Python version to 3.9 by @janosh in #3283
• Breaking: Update AseAtomsAdaptor to handle Structure.properties/Molecule.properties by @Andrew-S-Rosen in #3270
• Slightly relax the constraint satisfy condition of get_primitive_structure() by @fyalcin in #3285
• [WIP] add custodian modified incar settings to incar and modify tests by @SophiaRuan in #3284
• Add keyword bandgap_tol: float = 1e-4 to MPScanRelaxSet by @janosh in #3287
• np.(arange->linspace) in io/vasp/optics.py get_delta, get_setp and epsilon_imag by @LucasGVerga in #3286
• MatPESStaticSet restore GGA tag removal if xc_functional.upper() == "R2SCAN" by @janosh in #3288
• Bump pypa/cibuildwheel from 2.14.1 to 2.15.0 by @dependabot in #3294
• Bump cython from 3.0.0 to 3.0.2 by @dependabot in #3292
• Bump scipy from 1.11.1 to 1.11.2 by @dependabot in #3291
• Bump plotly from 5.11.0 to 5.16.1 by @dependabot in #3289
• Bump joblib from 1.3.1 to 1.3.2 by @dependabot in #3290
• Bump mp-api from 0.33.3 to 0.35.1 by @dependabot in #3293
• xyz.iter() -> iter(xyz) by @janosh in #3228
• Deprecate overlooked from/as_..._string methods by @janosh in #3295

New Contributors

• @mbercx made their first contribution in #3260
• @jonathanjdenney made their first contribution in #2836
• @kaifengZheng made their first contribution in #3256
• @Na-Kawa made their first contribution in #3261
• @SophiaRuan made their first contribution in #3254
• @LucasGVerga made their first contribution in #3286

Full Changelog: v2023.8.10...v2023.9.2