Accommodate dials.refine_bravais_settings refactor

xia2 / screen19

Screening program for small-molecule single-crystal X-ray diffraction data

https://pypi.org/project/screen19/

BSD 3-Clause "New" or "Revised" License

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Accommodate dials.refine_bravais_settings refactor #21

Closed benjaminhwilliams closed 4 years ago

benjaminhwilliams commented 4 years ago

Changes to tabular output in dials.refine_bravais_settings mess with the regex search of the output file. Better to use the new functional interface, if possible. This has the added advantage that we don't jumble up the working directory with lots of r_b_s output files.

Also do the following:

Rationalise imports slightly;
Define class attributes in __init__;
Tidy up some exception handling.

benjaminhwilliams commented 4 years ago

@Anthchirp, it looks like we were making different changes with the same intention. This PR uses the functional interface to dials.refine_bravais_settings introduced by @rjgildea yesterday in dials/dials#1017. Since that doesn't merge cleanly with your regex changes, I've resolved the merge conflicts in this branch and opened this PR, in case you have any issues with it.

benjaminhwilliams commented 4 years ago

Any thoughts, @Anthchirp?

Anthchirp commented 4 years ago

I see no red flags :+1: