Changelog

The format is based on Keep a Changelog. This project adheres to Semantic Versioning.

v0.3.0 - 2025-07-16

Added

  • Additional testpath flag in conftest

  • Symbolic parsing mode for build_unit_cell

Changed

  • build_unit_cell has a symbolic computation mode that allows for more accurate construction of unit cells.

Fixed

  • Accessing data pairs with get_from_pairs or __getitem__ now allows for case-insensitive searches

  • Quote-delimited strings containing the delimiting character are now parsed properly

  • build_unit_cell now rounds coordinates before wrapping into the box, fixing edge cases where boundary atoms were not properly deduplicated

v0.2.1 - 2025-03-12

Added

  • New additional_columns parameter for build_unit_cell that allows the return of atom site labels and similar data alongside unit cell positions.

  • Ensured consistent ordering of lattice positions returned from build_unit_cell.

  • CI testing on Windows and macOS

Fixed

  • Type hints now properly link to their associated documentation.

v0.2.0 - 2025-02-19

Added

  • Support for nonsimple (‘;’-delimited) data entries.

  • Improved support for entries containing special characters.

  • Ability to query multiple keys or columns simultaneously.

  • Additional tests for AMCSD and zeolite databases.

  • Additional documentation and examples for the new interface

Changed

  • Primary interface is now the CifFile object, which supports all previously implemented features in addition to several new methods.

  • Files are now parsed lazily, and are traversed a single time.

Dependencies

  • Added more-itertools as a dependency for peekable iterators

v0.1.0 - 2024-12-20

Added

  • Unitcells module

  • Function-based parsing interface for key and table reading