v0.2.0 - Cif reading support
Pre-releaseIn the latest patch, a decent support for cif files was added. In particular, Crystallographic Information Files can be now safely read and accessed using a dictionary-like syntax. Individual cif files are available as CifFrame
objects, whereas individual data blocks within them are available as CifBlock
objects. Both of them are a simple subclasses of OrderedDict
with some simple methods. Both CifFrame
and CifBlock
can be read
from cif file, and data from CifBlock
can be accessed in desired type using get_as_type
method.
In order to handle uncertainties
in cif files, a package with this name has been added to the requirements and used to handle uncertainties in both CifFrame
and new UBaseFrame
. The latter (along BaseFrame
) can now be filled from CifFrame
and used to perform operations with standard deviations. Using this capability, a new calculate_similarity_indices
script has been added.
Finally, from the project stand-point, a support for automated tests and CI integration was added. The tests themselves were extended (although they still cover an unfortunately small part of code).
Update: Due to a twine mistake at upload, some resource files were not included to the package at PyPI during upload. As a result, many capabilities of hikari
v0.2.0 are lost there. As a result, a hotfixed version 0.2.1 should be used instead.
What's Changed
- Create .readthedocs.yaml by @Baharis in #19
- Cif frame by @Baharis in #20
- Cif frame by @Baharis in #21
- UBaseFrame by @Baharis in #22
- Added readthedocs files to try and fix empty documentation problem by @Baharis in #23
- Similarity by @Baharis in #24
- Similarity by @Baharis in #25
- Tests by @Baharis in #26
- Tests by @Baharis in #27
- Cif dictionary by @Baharis in #28
- Package optimisation by @Baharis in #29
Full Changelog: v0.1.5...v0.2.0