DIALS core meeting 2024-01-25

Previous Actions

• ND: PR to remove std::string support for messagepack from dials code
  • This probably superseded by JBE work
• ND Investigate getting psana tests running on the DIALS xfel-regression testing

• ND: Investigate using stable-nightly conda builds of cctbx (e.g. cctbx tests) longer term

• ND or DW: Cannot view reciprocal lattice using dials.reciprocal_lattice_viewer #2443
  • Probably needs someone to dig into windows gltbx behaviour, or at least work out where issue lies
  • Reports from CCP4 workshop that people are having issue on latest ubuntu
  • David reproduced the problem which is progress…
  • ASB to point Billy to this; issue affects cctbx.multiplicity_viewer too
  • AB to bump Billy about this

Agenda

• Action DGW: Arrange electron meeting with AB/MP when here
• ND/GW: MAke sure dls visitor stuff sent/chase up Mark

https://github.com/cctbx/dxtbx/issues/675

• Same as pilatus issues happening to eiger with new DECTRIS
• Dimensions, fast, slow all inverted so all this needs to be sorted out
• Graeme waiting for example data to sort this out
• There is an open question from Takanori https://github.com/cctbx/dxtbx/issues/675#issuecomment-1884404008
• GW solved by https://github.com/cctbx/dxtbx/pull/676

Removing setting batch offset when creating imagesets

• https://github.com/cctbx/dxtbx/pull/662
• We no longer need the batch offset => we can just remove it after changes by DGW
• Jan 2024 testing continues between Dan and James
• Remaining issues in xia2, being addressed by JBE

Adding xia2 to conda-forge

• This needs to happen
• Also, graphical fails on windows => ND Action: Fix these
• Diamond has some RSE time on DIALS; This on list to address

JBE Demos

• Demoing structural changes to indexing/retaining a crystal-less experiment object, to explicitly link the unindexed reflections for each imageset. JBE has implemented expeditor class to use at start of command-line programs to maintain compatibility of existing experiment list structures.
• Draft PR https://github.com/dials/dials/pull/2567
• Aaron suggest running xfel.merge to test
• Extended discussion about how far through the processing pipeline the crystal-less experiment object should be kept. If possible to output after integration, then all data reduction programs must be able to handle. Conclusion was that integrated data is fundamentally different to pre-integrated data, therefore have no need to have unindexed experiments in output of integration (this can always be added in future if use case arises).
• JBE to finish PR - updating all command line programs and updates following discussion (before Christmas). Then give people chance to test in new year.
  • DGW has comments, progress being made
• Also need to check xia2, and follow up with other users to assess any impacts - Neutron work? (David McDonagh), Laue work? (K Dalton, R Hewitt).
• GW suggested making a special release in order to test this changeset at DLS (in new year).
  • Wait until PR notes addressed, then build this as a test release for wider consumption
• Aaron would like dials.stills_process to have this feature for indexed output - GW suggested using ImageSequences is a prior requirement for clean implementation. So won’t be included as part of this PR.

DIALS West visit to East

• 10-11 Feb. Aaron and Dan available
• Agenda?
• Pub trip!
• Experiment starts Wed 12
• ASB around for 2 weeks, Dan for 1

AOB?

• xfel-regression tests currently have a boost warning that is causing CI failures.

Next meeting

Thursday, February 8th, 4pm (GMT), 8am (PST)