pymatgen 2023.8.10

v2023.8.10

on Python PyPI

What's Changed

• fix estimate_nbands function by @matthewkuner in #3149
• Add CifParser.get_structures(on_error='warn') by @janosh in #3175
• ruff . --fix by @janosh in #3176
• AseAtomsAdaptor: Retain tags property when interconverting Atoms and Structure/Molecule by @arosen93 in #3151
• Fix a bug in pwscf.py. The proc_val function modifies string values. by @pablogalaviz in #3172
• Delete commented out print statements by @janosh in #3178
• lots of from_string should be classmethod by @njzjz in #3177
• Extend lobsterenv for coop/cobi by @naik-aakash in #3050
• BUG: fix setting zero magmoms by @lbluque in #3179
• Prefer pymatviz interactive plotly version of periodic table heatmap if available by @janosh in #3180
• Better Composition repr by @janosh in #3182
• Breaking: Return True for Element in Composition if Species.symbol matches Element by @janosh in #3184
• Revert LMAXMIX "fix" added in #3041 by @janosh in #3189
• Add bader_exe_path keyword to BaderAnalysis and run bader tests in CI by @janosh in #3191
• Unskip and fix packmol tests by @janosh in #3195
• Propagate labels through various Structure operations by @stefsmeets in #3183
• Delete variable self assignments by @janosh in #3196
• Improve Structure tests by @janosh in #3197
• Bump pypa/cibuildwheel from 2.12.3 to 2.14.1 by @dependabot in #3202
• Bump numpy from 1.24.3 to 1.25.2 by @dependabot in #3201
• Bump matplotlib from 3.5.2 to 3.7.2 by @dependabot in #3200
• Bump scipy from 1.9.0 to 1.11.1 by @dependabot in #3199
• Test class XYZ edge cases by @janosh in #3206
• Fix EnergyAdjustment.__repr__ by @janosh in #3207
• Markdownlint by @janosh in #3209
• Fix codecov by @janosh in #3210
• Update pytest-split durations by @janosh in #3211
• Fix GitHub language statistics after test files migration by @janosh in #3214
• Fix automatic_density_by_lengths and add tests for it by @janosh in #3218
• Prefer len(structure) over structure.num_sites by @janosh in #3219
• Add PhaseDiagram method get_reference_energy by @janosh in #3222
• Fix isomorphic for molecular graphs by @rohithsrinivaas in #3221
• Add Structure.elements property by @janosh in #3223
• Add keyword in_place: bool = True to SiteCollection.replace_species by @janosh in #3224
• list offending elements in BVAnalyzer.get_valences error message by @janosh in #3225
• Add Entry.elements property by @janosh in #3226
• Move PymatgenTest.TEST_FILES_DIR attribute into module scope by @janosh in #3227
• f-string path construction everywhere, no need for os.path.join(...) by @janosh in #3229
• speed up bader_caller and chargemol_caller by @chiang-yuan in #3192
• Fix ruff PYI041 and ignore PYI024 by @janosh in #3232
• Deprecate get_string() methods in favor of get_str() by @janosh in #3231
• Structure/Molecule.to() now always return same string written to file by @janosh in #3236

New Contributors

• @matthewkuner made their first contribution in #3149
• @pablogalaviz made their first contribution in #3172
• @rohithsrinivaas made their first contribution in #3221

Full Changelog: v2023.7.20...v2023.8.10