v2025.3.10
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PR #3680 - Add support for
vaspout.h5, improvements to POTCAR handling by @esoteric-ephemera- Added support for parsing
vaspout.h5and improvements in POTCAR handling. - Major additions include methods for processing
vaspout.h5and ensuring compatibility with existing VASP I/O infrastructure.
- Added support for parsing
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PR #4319 - Update
abitimerinio.abinitby @gpetretto- Fixes parsing issues for newer versions of Abinit.
- Updates compatibility with
pandas > 2and includes test files for validation.
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PR #4315 - Patch to allow
pyzeointegration by @daniel-sintef- Provides a patch to swap out
zeo++withpyzeo, which is a more actively maintained version.
- Provides a patch to swap out
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PR #4281 - Add method to get the Pearson symbol to
SpaceGroupAnalyzerby @CompRhys- Introduced a new method to retrieve the Pearson Symbol in
SpaceGroupAnalyzer.
- Introduced a new method to retrieve the Pearson Symbol in
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PR #4295 - Pass
kwargstoIStructure.tomethod in JSON format by @DanielYang59- Provides finer control over
json.dumpsbehavior during format conversion.
- Provides finer control over
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PR #4306 -
IStructure.todefaults to JSON whenfilenameis unspecified by @DanielYang59- Adjusts default file output behavior to JSON.
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PR #4297 - Bugfix for
Structure/ase.Atomsinterconversion by @wolearyc- Ensures deep copying to avoid shared memory issues between
Atoms.infoandStructure.properties.
- Ensures deep copying to avoid shared memory issues between
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PR #4304 -
MagneticStructureEnumerator: Exposemax_orderingsargument by @mkhorton- Makes
max_orderingsconfigurable via keyword argument.
- Makes
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PR #4299 - Update inequality in
get_linear_interpolated_valueby @kavanase- Fixes interpolation logic to handle edge cases more robustly.