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scipp / essnmx

Data reduction for NMX at the European Spallation Source
https://scipp.github.io/essnmx/
BSD 3-Clause "New" or "Revised" License
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Space group description overrides info from files? #72

Closed SimonHeybrock closed 4 months ago

SimonHeybrock commented 4 months ago

Docstrings says https://github.com/scipp/essnmx/blob/611c89a6534e1c6cbb9e65c6f7705955e761a316/src/ess/nmx/mtz_io.py#L173-L175 but https://github.com/scipp/essnmx/blob/611c89a6534e1c6cbb9e65c6f7705955e761a316/src/ess/nmx/mtz_io.py#L194-L203 seems to override any info from files with the provided description.

Furthermore, the clean that DEFAULT_SPACE_GROUP_DESC is used is incorrect.

If I naively change this to match what the docstring claims, I get ValueError: Multiple space groups found: [<gemmi.SpaceGroup("P 21 21 21")>, <gemmi.SpaceGroup("P 21 21 21")>, <gemmi.SpaceGroup("P 21 21 21")>, <gemmi.SpaceGroup("P 21 21 21")>, <gemmi.SpaceGroup("P 21 21 21")>] when running the docs workflow, I suppose since all files have the same space group.