v0.2.2 – Cif writing support
Pre-release
The utilities responsible for reading and writing crystallographic information files were reworked, somewhat simplified using regex, and tested against multiple files. In particular, a functional CifWriter has been added. While both CifReader and CifWriter implemented in versions v0.2 might struggle with unusual syntax cases, they should be able to read vast majority of correctly prepared files.
Other than that, some small improvements to other parts of code have been introduced. Script calculate_similarity_indices has been modified to yield S=100 whenever the displacement ellipsoid is poorly defined. Script potency_map now writes the value of potency at focus, whenever such focus can be defined via orientation attribute. Simple tests for these two scripts have been added.
What's Changed
Full Changelog: v0.2.1...v0.2.2
