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pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Bump spglib from 2.4.0 to 2.5.0 #1490

Closed dependabot[bot] closed 1 month ago

dependabot[bot] commented 1 month ago

Bumps spglib from 2.4.0 to 2.5.0.

Release notes

Sourced from spglib's releases.

Spglib v2.5.0

What's Changed

🐞 Bug fixes

Other changes

New Contributors

Full Changelog: https://github.com/spglib/spglib/compare/v2.4.0...v2.5.0

Changelog

Sourced from spglib's changelog.

v2.5.0 (9 Jul. 2024)

Main changes

Minimum supported python distribution is now 3.9. Numpy dependency now reflect the ABI compatibility of the wheels.

We now provide proper class types with type-hints (using dataclasses.dataclass) for the output data structure. See the Python API section for details for the list of new classes and affected functions.

For backward compatibility, the dict-like interface is still available, but it is planned to be removed:

spgtype: SpaceGroupType | None = get_spacegroup_type(cell)
assert spgtype is not None
print(spgtype['number'])
print(list(spgtype.items()))

However, we recommend using the dataclass interface:

spgtype: SpaceGroupType | None = get_spacegroup_type(cell)
assert spgtype is not None
print(spgtype.number)

If you really need dictionary, ...


from dataclasses import asdict
print(asdict(spgtype))

Fixes (magnetic space group)

  • [#479] Fix to check internal primitive symmetry search to avoid SEGV

Python API

  • Raised minimum python requirements to 3.9
  • Added classes: SpaceGroupType, MagneticSpaceGroupType, SpglibDataset, and SpglibMagneticDataset
  • Added function: get_magnetic_spacegroup_type_from_symmetry
  • Changed functions: get_spacegroup_type, get_spacegroup_type_from_symmetry, get_magnetic_spacegroup_type, and get_magnetic_spacegroup_type_from_symmetry now return the equivalent SpaceGroupType or MagneticSpaceGroupType object
  • Changed functions: get_symmetry_dataset now returns the equivalent SpglibDataset object
  • Changed functions: get_magnetic_symmetry_dataset now returns the equivalent SpglibMagneticDataset object

C Interface

  • Fix a potential segmentation fault in spacegroup.c:iterative_search_hall_number
Commits


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coveralls commented 1 month ago

Pull Request Test Coverage Report for Build 9904692118

Warning: This coverage report may be inaccurate.

This pull request's base commit is no longer the HEAD commit of its target branch. This means it includes changes from outside the original pull request, including, potentially, unrelated coverage changes.

Details

Totals Coverage Status
Change from base Build 9890295890: 0.0%
Covered Lines: 10690
Relevant Lines: 15079
💛 - Coveralls