v0.3.1

v0.3.0/v0.3.1 - 2025-07-16

Description

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.
• Source of LICENSE file in pyproject.toml to meet the change in Python spec.
• Test and Publish CI now fails on warning, allowing for easier debugging.

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

Removed

• Support for Python 3.8, which is incompatible with the changes to pyproject.toml

v0.3.0_beta

Description

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

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

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