materialsproject/pymatgen v2025.3.10

on GitHub

PR #3680 - Add support for vaspout.h5, improvements to POTCAR handling by @esoteric-ephemera

• Added support for parsing vaspout.h5 and improvements in POTCAR handling.
• Major additions include methods for processing vaspout.h5 and ensuring compatibility with existing VASP I/O infrastructure.

PR #4319 - Update abitimer in io.abinit by @gpetretto

• Fixes parsing issues for newer versions of Abinit.
• Updates compatibility with pandas > 2 and includes test files for validation.

PR #4315 - Patch to allow pyzeo integration by @daniel-sintef

• Provides a patch to swap out zeo++ with pyzeo, which is a more actively maintained version.

PR #4281 - Add method to get the Pearson symbol to SpaceGroupAnalyzer by @CompRhys

• Introduced a new method to retrieve the Pearson Symbol in SpaceGroupAnalyzer.

PR #4295 - Pass kwargs to IStructure.to method in JSON format by @DanielYang59

• Provides finer control over json.dumps behavior during format conversion.

PR #4306 - IStructure.to defaults to JSON when filename is unspecified by @DanielYang59

• Adjusts default file output behavior to JSON.

PR #4297 - Bugfix for Structure/ase.Atoms interconversion by @wolearyc

• Ensures deep copying to avoid shared memory issues between Atoms.info and Structure.properties.

PR #4304 - MagneticStructureEnumerator: Expose max_orderings argument by @mkhorton

• Makes max_orderings configurable via keyword argument.

PR #4299 - Update inequality in get_linear_interpolated_value by @kavanase

• Fixes interpolation logic to handle edge cases more robustly.