DIALS core meeting 2021-10-07

Previous Actions

• “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
  • Also, seeing related errors “in the wild” e.g. cctbx/dxtbx#434
• Removal of DataBlock [prev, prev]
  • Nick: More visible deprecationwarning
  • Impact assessment to see what/who is affected
    • Other repositories - stuff like, iota, prime, ls49, labelit, labelit-regression, xfel-regression, lunus, uc_metrics gitlab/cctbx*, phenix and phenix_regression (phenix.image_viewer)
• DXTBX/pycbf [prev]
  • Outstanding: dxtbx#368 for optional cbflib/_adaptbx .
  • ND: conda-forge pycbf: Make new release to use dials-data directly for tests
  • 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?
• Nonconventional P1 indexing [prev]
  • Possible numeric instabilities remaining in e.g. minimum_cell
  • RG: Going to look into this at some point
• Deterministic Experiment Identifiers [prev]
  • Aaron: Change dials.stills_process to default to composite mode and not write experiment files
  • GW/Aaron: Organise another meeting to go over “load before heat death” PR and reasons why, solutions etc

Agenda

LTS Python 3.7 supporting DIALS 3.7 branch

• CCP4, PHENIX likely to be stuck on Python 3.7 longer than we would like
• LTS branch from 2021 allows support
• 1 year?
• General: should we make LTS branch Jan every year
• Yes: Most people seem happy with this
  • Graeme offered at a last resort to manage DIALS 3.8 releases beyond 3.8.4

ImageSet/ImageSetData memory usage

• cctbx/dxtbx#438
• Described PR and associated other branch
• GW: Sounds similar to the problems we solved before. Worth spending some time going through “Load before heat death” PR and what those calls were for?
• Aaron: Spend some more time looking at ImageSequence code. After that would like to have a joint meeting to go over the changes

Removal of DataBlock

• 2020 ls49 repo for paper uses datablocks

Deferred to next meeting

Nonconventional P1 indexing

• (prev, prev)
• Problem with P1 indexing not being returned in user-specified setting/order
• Issue at dials/dials#1878
• PR to fix: dials/dials#1880

Deterministic Experiment Identifiers

• (Previous dicussion, original PR: dials/dials#1864)
• Previously discussed reasons for request and what data was trying to be tracked
• discussed how ImageSequence might work around the exact problems

Next meeting

Thursday, October 21st, 4pm UK (BST), 8am PDT.