DIALS core meeting 2021-09-09

[Previous meeting: 2021-08-26]

Previous Actions

• ND: conda-forge pycbf: Make new release to use dials-data directly for tests
• “Contiguous Nexus” cctbx/dxtbx#356
  • Non-draft state is pending checks against issues @dwpaley raised, and checking for non-contiguous cases [prev]
• dxtbx src/ layout [prev]
  • Nick: Ask cctbxbb if anyone has knowledge or experience of re-export of dispatchers on windows
  • This is a higher priority now - David feeling pain of missing
• Removal of DataBlock [prev]
  • Make a longer-term DC for migration over ~6 month period
  • Used in tests, documentation
  • Possibly heavily used by 2020 LS49 paper
• CCTBX Occasional failure of mirror job
  • cctbx/cctbx_project#646
• DIALS: Remove old environment conda files: dials/dials#1865
• DXTBX/pycbf [prev]
  • Outstanding: dxtbx#368 for optional cbflib/_adaptbx .
  • Last status: one labelit/labelit_regression test still doesn’t pass
  • All except one labelit tests are now working. On NKS todo list to fix.
  • Progress on CBFlib 0.9.7?

Agenda

Datablock

• Graeme asks how hard to remove and whether we should just allocate a block of time
• (Possibly heavily used by 2020 LS49 paper)
  • Dan thinks that it’s described more than used
• Discussion on approach of doing this work
  • More visible deprecationwarning
  • Impact assessment and see who/what code is affected
  • Actual removal probably not too difficult

Nonconventional P1 indexing

• dials/dials#1878
• XFail test in dials/dials@9b4369
• GW: Perhaps we need to take what the user gives us, map into standard setting and remember that reindex so that it can invert the reindexing at the end
• DW: Has encountered this problem, needs to manually reindex back to the setting that he wanted
• GW: Another example of comparing unit cells in a setting that is more convenient for comparisons
• Discussion over, should we do this - an argument for always returning in standard setting and relying on user to transform it back if they really want that
• Discussion seems to be concluding that returning in user-specified order probably makes sense
  • Not doing so has XFEL gui repercussions
  • It already effectively does this for non-P1 cells
  • Action: Richard going to have a look to see how hard this is to do

dxtbx src/ layout

• dxtbx and xia2 were both fixed for read-only install
• xia also had the offline issue
  • Fixed in xia2/xia2@a809cd
  • Deployed in DIALS 3.6.1

Deterministic Experiment Identifiers

• PR: dials/dials#1864
• GW: It would be useful to describe the problem that is trying to be solved
• ND: (again) bring up - would a general metadata field that can have an ast.literal_eval dictionary embedded solve this problem?
  • DP: Yes, this would seem to solve the issue
• Matching up multiple lattices based on image/lattice count
  • Is this reproduceable - getting the same N lattices doesn’t mean that they are in the same order
  • GitHub discussion possibly worthwhile for both of these

Next meeting

Thursday, September 23rd, 4pm UK (BST), 8am PDT.