v0.8.6

Bug Fix:

• Fix output of rs.mtzdump commandline tool

v0.8.5 PyPI release

• Release reciprocalspaceship on PyPI

v0.8.3

• Completed documentation including User Guide, API Reference, and For Developers sections
• Support for reading/writing unmerged MTZ files by mapping indices based on M/ISYM flag
• Support for converting anomalous data between 1-column and 2-column format
• Added inference methods for MTZ dtypes
• More complete tests for crystallographic methods over all supported spacegroups

v0.7.0: First Public Release

This is the first public release of reciprocalspaceship.

Updates since the last release:

• Sphinx documentation with usage examples
• compatibility with Pandas 1.0
• removal of unnecessary utility functions that were specific to Hekstra lab projects
• Change Crystal and CrystalSeries class names to DataSet and DataSeries
• GitHub Actions for CI and publishing of documentation to gh-pages branch
• Improved unit test coverage and report from codecov.io

Initial release

Initial release of reciprocalspaceship, containing a Crystal object for representing reflection tables using Pandas Dataframes.

Features:

• Read and write MTZ files
• Read HKL files from Precognition (Laue diffraction processing software)
• Custom dtypes for representing crystallographic data (intensities, structure factor amplitudes, etc.)