Changelog

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

v0.X.X - 20XX-XX-XX

Added

Additional testpath flag to conftest
Symbolic parsing mode for build_unit_cell

Changed

build_unit_cell now uses sympy by default if it is intalled - otherwise, it falls back to the previous variant

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