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v1.2.0b2
Pre-release
Pre-release
New Features
-
magCIF / MSG support:
.mcifinputs now parse magCIF symmetry operations and_atom_site_moment.*intoStructuresite properties, and switch symmetry handling to spglib's magnetic symmetry (MSG)..cifinputs 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.ciftoPyCifRW(CifFile). -
Refactored symmetry detection: Changed from pymatgen's internal
SpacegroupAnalyzerto directspglibcalls for improved transparency and control over symmetry operations. Symmetry information is now obtained directly from spglib's dataset