Skip to content

v1.2.0b2

Pre-release
Pre-release

Choose a tag to compare

@kousuke-nakano kousuke-nakano released this 13 Feb 01:37

New Features

  • magCIF / MSG support: .mcif inputs now parse magCIF symmetry operations and _atom_site_moment.* into Structure site properties, and switch symmetry handling to spglib's magnetic symmetry (MSG). .cif inputs continue to use conventional space-group symmetry (SG).

  • Parallel tree search: Tree search now supports dynamic parallel execution using Python multiprocessing.

Internal Changes

  • CIF reader/writer backend update: Replaced CIF read/write path from pymatgen.io.cif to PyCifRW (CifFile).

  • Refactored symmetry detection: Changed from pymatgen's internal SpacegroupAnalyzer to direct spglib calls for improved transparency and control over symmetry operations. Symmetry information is now obtained directly from spglib's dataset