Version 1.0.3

• Performance boost for mdx2.import_data using parallel read and write. The data.nxs file contains a virtual dataset linking to neXus files in a subdirectory (datastore/ by default).
• mdx2.reintegrate -- New command-line tool to create fine maps after scaling (single-sweep only: multi-crystal datasets not yet implemented)
• Optional pre-scaling in mdx2.scale to correct anisotropic background
• Improved handling of command-line arguments via dataclass attributes and simple-parsing package
• Updated examples

Version 1.0.2

• Rudimentary Bragg peak integration, in development
• Support for non-reference space group settings
• Bug fixes, including:
  • Symmetry operators now rotate in the correct direction
  • Gracefully skip missing or masked data chunks

Version 1.0.0

Update README.md

added biorxiv link

Version 1.0.0-alpha

New:

• Implementation of the full scaling model from mdx-lib
• Scale and merge multi-sweep datasets
• Parallel processing
• Improved handling of systematic absences
• Example scripts and jupyter notebooks for multi-crystal data

Version 0.3.0

Features:

• pip-installable via setup.py
• fully-featured command-line interface
• import geometry from dials
• read and write objects to nexus-formatted h5 files
• support for basic masking, integration, background subtraction, scaling, and merging
• construct 2D slices and 3D maps with symmetry expansion
• convert h,k,l tables to/from Pandas DataFrame

Limitations:

• single sweep datasets only (one experiment per expt file)
• not parallelized
• scaling model includes phi-dependent term only
• file format details will likely change in future releases

Version 0.3.0-alpha

Testing for the 2022 Erice workshop on data reduction

Features:

• pip-installable via setup.py
• fully-featured command-line interface
• import geometry from dials
• read and write objects to nexus-formatted h5 files
• support for basic masking, integration, background subtraction, scaling, and merging
• construct 2D slices and 3D maps with symmetry expansion
• convert h,k,l tables to/from Pandas DataFrame

Limitations:

• single sweep datasets only (one experiment per expt file)
• not parallelized
• scaling model includes phi-dependent term only
• file format details will likely change in future releases