-
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.
- Improvements for determining VBM/CBM eigenvalues from a DOS object to match expected values for
-
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
-
PR #4275: Fix default
transformation_kwargs
inMagneticStructureEnumerator
by @DanielYang59- Corrects default
transformation_kwargs
to close #4184, with additional comment and type cleanup.
- Corrects default
-
PR #4274: Move
occ_tol
to init inOrderDisorderedStructureTransformation
by @Tinaatucsd- Resolved incompatibility with
StandardTransmuter
by movingocc_tol
to class initialization.
- Resolved incompatibility with
-
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by @DanielYang59- Eliminates outdated memory units in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.
- Eliminates outdated memory units in
-
PR #4292: Fix for
plotly
PDPlotter
/ChemicalPotentialDiagram.get_plot()
by @kavanase- Resolves deprecated
titlefont
issue in plotly v6, updating dependency requirements.
- Resolves deprecated
-
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
.
- Refines return types and cleans up types in
-
PR #4268: Add
Structure.get_symmetry_dataset
method by @janosh- Introduces convenience method for
moyopy
symmetry analysis with a new optional dependency set.
- Introduces convenience method for
-
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 toStructure.perturb()
by @janosh -
New NEBSet and CINEBSet for NEB calculations. These replace the old MITNEBSet. @shyuep