v2025.2.18
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PR #4288:
Dos.get_cbm_vbmupdates by @kavanase- Improvements for determining VBM/CBM eigenvalues from a DOS object to match expected values for
emmet-coretests.
- Improvements for determining VBM/CBM eigenvalues from a DOS object to match expected values for
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PR #4278: [Breaking] Fix valence electron configuration parsing by @DanielYang59
- Addresses valence electron configuration parsing issue in
PotcarSingle.electron_configuration, resolving #4269.
- Addresses valence electron configuration parsing issue in
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PR #4275: Fix default
transformation_kwargsinMagneticStructureEnumeratorby @DanielYang59- Corrects default
transformation_kwargsto close #4184, with additional comment and type cleanup.
- Corrects default
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PR #4274: Move
occ_tolto init inOrderDisorderedStructureTransformationby @Tinaatucsd- Resolved incompatibility with
StandardTransmuterby movingocc_tolto class initialization.
- Resolved incompatibility with
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PR #4276: Fix timeout in
EnumlibAdaptorby @DanielYang59- Adjusts timeout handling to fix #4185 with associated unit test corrections.
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PR #4280: Pre-commit autoupdate by @pre-commit-ci[bot]
- Updates multiple pre-commit configurations, including ruff-pre-commit and markdownlint-cli.
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PR #4290: Migrate type annotation tweaks from #4100 by @DanielYang59
- Integrates type annotation improvements to aid review, addressing #4286.
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PR #4291: Remove deprecated memory units from
coreby @DanielYang59- Eliminates outdated memory units in
corefor clarity.
- Eliminates outdated memory units in
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PR #4292: Fix for
plotlyPDPlotter/ChemicalPotentialDiagram.get_plot()by @kavanase- Resolves deprecated
titlefontissue in plotly v6, updating dependency requirements.
- Resolves deprecated
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PR #4283:
Compositionsupport formula strings with curly brackets by @janosh- Expands formula parsing to include curly brackets, with added tests for verification.
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PR #4279: Fix P1 SymmOp string for
CifParser.get_symopsby @DanielYang59- Corrects SymmOp string to close #4230, supplemented by a unit test.
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PR #4265: Clarify return type for
core.Composition.reduced_compositionby @DanielYang59- Refines return types and cleans up types in
core.Composition.
- Refines return types and cleans up types in
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PR #4268: Add
Structure.get_symmetry_datasetmethod by @janosh- Introduces convenience method for
moyopysymmetry analysis with a new optional dependency set.
- Introduces convenience method for
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PR #4271: Add missing parenthesis to
BoltztrapAnalyzer.get_extreme.is_isotropicby @DanielYang59- Minor syntax fix and cleanup for the method, resolving #4165.
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PR #4270: Add
seed: int = 0parameter toStructure.perturb()by @janosh -
New NEBSet and CINEBSet for NEB calculations. These replace the old MITNEBSet. @shyuep