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Check unique space group on MTZ export #1915

Merged
merged 6 commits into from
Nov 17, 2021
Merged

Check unique space group on MTZ export #1915

merged 6 commits into from
Nov 17, 2021

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dagewa
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@dagewa dagewa commented Nov 8, 2021

Previously it was possible to write an MTZ from multi-experiment DIALS files where the space group differs. Ensure this is illegal.

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codecov bot commented Nov 8, 2021

Codecov Report

Merging #1915 (dde5da8) into main (6e08c41) will decrease coverage by 0.00%.
The diff coverage is 0.00%.

❗ Current head dde5da8 differs from pull request most recent head 3b2c39b. Consider uploading reports for the commit 3b2c39b to get more accurate results

@@            Coverage Diff             @@
##             main    #1915      +/-   ##
==========================================
- Coverage   67.11%   67.11%   -0.01%     
==========================================
  Files         619      619              
  Lines       70012    70015       +3     
  Branches     9733     9734       +1     
==========================================
  Hits        46992    46992              
- Misses      21053    21055       +2     
- Partials     1967     1968       +1     

command_line/export.py Outdated Show resolved Hide resolved
dagewa and others added 2 commits November 16, 2021 18:03
Co-authored-by: Richard Gildea <rjgildea@users.noreply.github.com>
@ndevenish ndevenish merged commit d3f9572 into main Nov 17, 2021
@ndevenish ndevenish deleted the single-SG-mtz branch November 17, 2021 11:35
ndevenish pushed a commit that referenced this pull request Nov 17, 2021
Co-authored-by: Richard Gildea <rjgildea@users.noreply.github.com>
DiamondLightSource-build-server added a commit that referenced this pull request Nov 17, 2021
Bugfixes
--------

- ``dials.export``: No longer allow (erroneous) MTZ export for multiple experiments with multiple space groups. (#1915)
- ``dials.export``: No longer fails for XDS_ASCII and SADABS export with ``intensity=auto``. (#1926)
- ``dials.report``: Fix broken json output option. Include more graphs in json output. (#1932)
dagewa added a commit to dagewa/dials that referenced this pull request Dec 13, 2021
Co-authored-by: Richard Gildea <rjgildea@users.noreply.github.com>
dagewa added a commit to dagewa/dials that referenced this pull request Dec 13, 2021
Co-authored-by: Richard Gildea <rjgildea@users.noreply.github.com>
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4 participants