DIALS core meeting 2021-10-21

Previous Actions

• dxtbx src/ layout [prev]
  • Nick: Outstanding issues with dispatcher re-export 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]
  • dials/dials#1880
  • 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

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
• 9th November GW/AB 8am PST meeting

Contiguous Nexus

• “Contiguous Nexus” cctbx/dxtbx#356
  • Non-draft state is pending checks against issues @dwpaley raised, and checking for non-contiguous cases [prev]
• AB wants this to be applied against new nexus writing
• RG: Probably useful to mock up an example in the nxmxtests
• Probably useful to reduce down zenodo dataset used in the issue (cctbx/dxtbx#93)

FormatSMVADSCSN442 timing

• cctbx/dxtbx#445
• ND: We will look at tomorrow and either merge or propose replacement

🧟‍♂️ DX2 🧟‍♀️

Came up in discussion about new image viewers for NX the need for e.g. dxpy which would be a limited-dependency API for reading MX images (e.g. to numpy arrays)

• Shelve and come back in three months, see what everyone’s time looks like
• dx2 proposal
  • MG to put in a PR to create a proposal in the proposal-space
  • MG+ND: Come up with a proposal to move away from all code being in header files and consolidate into a single library
• We collectively agree that this is not going to come to pass

Removal of DataBlock

• 2020 ls49 repo for paper uses datablocks

ImageSet/ImageSetData memory usage

• cctbx/dxtbx#438
• Described PR and associated other branch
• This PR not yet working. Hope to have time to work before november 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

Add option for dxtbx’s libtbx_refresh to not modify conda_base

• cctbx/dxtbx#444
• ND: Add environment variable to do this
• Add this as default in the CCTBX

Next meeting Time zone

• UK clocks move on 31st October
• California clocks move on 7th November
• Next meeting is either 4pm GMT/ 9am PDT or 3pm GMT/ 8am PDT
• 4/9 is good

Deferred to next meeting

Next meeting

Thursday, November 4th, 4pm UK (BST), 9am PDT.