materialsproject/pymatgen v2025.2.18

on GitHub

PR #4288: Dos.get_cbm_vbm updates by @kavanase

• Improvements for determining VBM/CBM eigenvalues from a DOS object to match expected values for emmet-core tests.

PR #4278: [Breaking] Fix valence electron configuration parsing by @DanielYang59

• Addresses valence electron configuration parsing issue in PotcarSingle.electron_configuration, resolving #4269.

PR #4275: Fix default transformation_kwargs in MagneticStructureEnumerator by @DanielYang59

• Corrects default transformation_kwargs to close #4184, with additional comment and type cleanup.

PR #4274: Move occ_tol to init in OrderDisorderedStructureTransformation by @Tinaatucsd

• Resolved incompatibility with StandardTransmuter by moving occ_tol to class initialization.

PR #4276: Fix timeout in EnumlibAdaptor by @DanielYang59

• Adjusts timeout handling to fix #4185 with associated unit test corrections.

PR #4280: Pre-commit autoupdate by @pre-commit-ci[bot]

• Updates multiple pre-commit configurations, including ruff-pre-commit and markdownlint-cli.

PR #4290: Migrate type annotation tweaks from #4100 by @DanielYang59

• Integrates type annotation improvements to aid review, addressing #4286.

PR #4291: Remove deprecated memory units from core by @DanielYang59

• Eliminates outdated memory units in core for clarity.

PR #4292: Fix for plotly PDPlotter/ChemicalPotentialDiagram.get_plot() by @kavanase

• Resolves deprecated titlefont issue in plotly v6, updating dependency requirements.

PR #4283: Composition support formula strings with curly brackets by @janosh

• Expands formula parsing to include curly brackets, with added tests for verification.

PR #4279: Fix P1 SymmOp string for CifParser.get_symops by @DanielYang59

• Corrects SymmOp string to close #4230, supplemented by a unit test.

PR #4265: Clarify return type for core.Composition.reduced_composition by @DanielYang59

• Refines return types and cleans up types in core.Composition.

PR #4268: Add Structure.get_symmetry_dataset method by @janosh

• Introduces convenience method for moyopy symmetry analysis with a new optional dependency set.

PR #4271: Add missing parenthesis to BoltztrapAnalyzer.get_extreme.is_isotropic by @DanielYang59

• Minor syntax fix and cleanup for the method, resolving #4165.

PR #4270: Add seed: int = 0 parameter to Structure.perturb() by @janosh

New NEBSet and CINEBSet for NEB calculations. These replace the old MITNEBSet. @shyuep