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xia2 / xia2

An expert system for automated reduction of X-ray diffraction data from macromolecular crystals
https://xia2.github.io/
BSD 3-Clause "New" or "Revised" License
18 stars 14 forks source link

get_batch_to_dose exceptions #99

Closed pameyer closed 7 years ago

pameyer commented 7 years ago

First seen in xia2 0.5.161 (from DIALS 1.4.1), several datasets that previously processed failed with KeyError originating from get_batch_to_dose (appears related to https://github.com/xia2/xia2/commit/3f9c989f435013152abaf1e69741229d75799c55 , https://github.com/xia2/xia2/issues/90). Same behavior seen for xia2 0.5.152/DIALS 1.4.0. No apparent correlation with xia2 pipeline or input image format.

xia2.txt,xia2.error,xia2-debug.txt from example case d76p3.zip.

seen (and manually spot-checked) processing: doi:10.15785/SBGRID/76 doi:10.15785/SBGRID/84 doi:10.15785/SBGRID/137 doi:10.15785/SBGRID/138 doi:10.15785/SBGRID/155 doi:10.15785/SBGRID/157 doi:10.15785/SBGRID/159 doi:10.15785/SBGRID/160

Haven't checked xia2 0.5.170/DIALS 1.4.2; but git history suggests those version would show the same problem.

rjgildea commented 7 years ago

Could you try with a recent nightly (development) build from http://dials.github.io/installation.html? I think this should be fixed in the recent nightly builds, and also in the version of DIALS 1.4.2 that CCP4 are distributing in update 28 (they have a patched version to fix a problem with epochs).

rjgildea commented 7 years ago

Confirmed for doi:10.15785/SBGRID/76 that this is:

a) broken in 1.4.2 b) fixed in latest nightly build c) fixed in CCP4 7.0.28

Hopefully we'll get a version 1.4.3 out soon including the fix.

pameyer commented 7 years ago

@rjgildea - I've confirmed that it's fixed in the latest nightly for several others as well (some are still running).

Thanks for the quick turnaround!