Change Log

Change Log#

v1.2.0b2#

  • 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.

    • Added n_jobs parameter to Substitutor and PatternMaker classes (default: -1, uses all CPU cores)

    • Parallelization is applied at subtree level for both _invarless_search and _invar_search

    • Adaptive depth expansion: subtree seeds are expanded until enough splits are prepared (target = max(n_cores * 8, 32)) or depth limit is reached (max_depth <= 10, and bounded by stop)

    • Dynamic load balancing: worker tasks are scheduled with multiprocessing.Pool(...).imap_unordered(..., chunksize=1)

    • Progress reporting: parallel mode reports subtree processing progress (Processing subtrees), while sequential mode reports pattern generation progress (Making patterns)

    • Logging includes expansion and mode details, e.g. Expanding to depth ... and Parallel search (dynamic): ...

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.

    • Added helper functions: structure_to_spglib_cell(), get_symmetry_operations_from_spglib(), and get_symmetrized_structure_from_spglib()

    • Removed dependency on PatchedSpacegroupAnalyzer class

    • Symmetry information is now obtained directly from spglib’s dataset

v1.2.0a1#

  • Initial release of SHRY documentation.

Key Features#

  • Canonical Augmentation: Efficient generation of substitution patterns.

  • Supercell support: Easy supercell expansion with various matrix specifications.

  • Pymatgen integration: Uses Pymatgen structures for IO and analysis.

Examples#

  • Example 6: Ranking substitutions by Ewald energy.

  • Example 7: Enumerates highest symmetry structures. Output filenames now include space group number and symbol.

  • Example 8: New example demonstrating how to merge multiple Wyckoff labels into a shared label to enforce a global substitution concentration.

Dependency Updates#

  • Python version support updated to >=3.10.0 (dropped support for 3.8 and 3.9).

  • Updated core dependencies:

    • numpy >= 2.0.0

    • pymatgen >= 2025.4.10

    • scipy >= 1.14.0

    • spglib >= 2.7.0

Known Limitations#

  • The public API is currently unstable and subject to change.

  • Major refactoring is currently in progress.

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