DIALS core meeting 2025-04-10

Previous Actions

• ND Investigate getting psana tests running on the DIALS xfel-regression testing
• ND: Move dials.diamond.ac.uk to a redirect to dials.github.io
• ND: Action: Replace dials-support link with slack link/new mailing list address

Agenda

Dials-support stuff

• Aaron wants to deprecate sourceforge dials-support and move to something with an archive
• TODO: Nick/Graeme work out how to set up on Jiscmail
• Aaron wants a Dials User Group!
  • Name the new mailing list this
  • David Waterman to do
• David has made this! [e-mail]
• DGW: Change Error messages on DIALS to update new mailing list
• DGW: Make announcement and deprecation notice to old dials-support page

DIALS Office Hours

• 3pm Thursdays was what we talked about
• ND talk to JBE about running

Github Actions

• Aaron would still like to have a walkthrough of new actions scripts at some point
  • Reserve back half of one of these at some point
  • Billy talking github actions too, so now is good

Collaboration Meeting?!

• Sleep this item until End of Feb
• Note: Graeme away this week, pick up next time
• Graeme requested to add
• AB: Dials workshop in association with a user meeting? Two days workshop two days DIALS perhaps? Discuss!
• GW: Kick off conversation in dials-support about this
  • Discussion started
  • Could do something at Cornell?
  • R24 team: ~4 people
  • UK team: 10
  • hosting in UK could make more sense?
  • Dan P doing CHESS / DIALS @ user meeting early June
• Talking about attaching to serial methods workshop
• Also possible to have extra meeting attached to ACA
• Not time for full DIALS meeting but let's try to find a couple of hours
  • Suggested APS trip afternoon
• Take off schedule for now, use APS formally
• 18th-22nd August Serial meeting
• 16th-17th DIALS Code-camp suggested
• Wait for formal announcement on workshop

Metrics

• Checked PDB, very little proportion of datasets are reported as being DIALS
• ND remembers this discussion at cross-developer meetings from several years ago (GRC?) and metadata gets often lost across processing
• Irakli is working on properly generating metadata for deposition
• Aaron has a new person starting who will also be interested in this
• dials.report_usage call_home=true id="diamond mx"
• dials.report_usage call_home=true id="[e-mail]"
• dials.report_usage call_home=false
• https://github.com/dials/dials/issues/2844
• hosting: LBL can host an end point
• Generally come to conclusion that only large facilities would turn this on
• Aaron wants to have a dials tag attached to all export, then we can make sure that is always carried through to refined structure. Aaron will handle Phenix, DW will try for CCP4.
  • CCP4 GUI, data is lost when packaging mmcif
  • Ongoing investigations, optimism that can be fixed
• DGW made some progress, agreement to add history recording into experiments file. Will pick up again after Easter, but WIP.
• Discussion between Aaron/DGW about contents of history/approach across cctbx/dials

Huuuuge Integration

• A discussion about integration memory usage
• Also discussed how this affects usage
• Discussed how this is the major problem in DIALS
• Talked about our diamond-internal work on base reimplementations is going and that we will use this to prototype reimplementations
• Graeme talks about Kabsch '88 paper (s https://journals.iucr.org/paper?S0021889888007903)
• David McDonagh worked on stripping out much of the depth of integrate into https://github.com/dials/dials/blob/main/src/dials/command_line/simple_integrate.py (JBE knows some bugs but the intention remains)
• Update (JBE, 04/04/25) - I have made some more progress on this, see draft PR at https://github.com/dials/dials/pull/2890 Putting it here so you can discuss as I am away this week so won't be at this meeting. Although this is a specialisation (photon counting detector, 3d constant background model), I think it is the defaults we use for synchrotron rotation data processing. Might be able to be further generalised in future. Idea would be for some auto logic to use this if the criteria are met in dials.integrate so it would automatically pick up in xia2 as well.
• JBE probably needed to discuss this, defer detail until next time
• discussion about Dan's work measuring and looking at improvement of indexing/refinement compared to XDS
• Also discussion about applicability of James Holton's multi-turn datasets and whether we should focus on single turns

Legacy issues with iotbx/detectorbase

DW wants to talk about this… Moving away from dials_regression highlighted (again) a few issues with image formats that have detectorbase

• Compressed images in https://github.com/cctbx/dxtbx/pull/801
• Broken Bruker support
• See proposal from GW at https://github.com/cctbx/dxtbx/issues/86
• Related: https://github.com/dials/dials/issues/2880
• Discussion about Labelit support, broad support for Graeme's proposed changes

Big Computer?

• Discussion about a support thread Aaron has about DIALS apparently causing blue screen (!) on windows
• ND/GW Will follow up on forwarded email
• Thread continued
  • Format issue now
  • DGW doing working

Orderedset

• Was not a trivial swapover for things in dials
• More changes needed to be made
• Everyone thinks this was resolved?
• Graeme would like dependency update PRs to include instructions on how to update
• This seems reasonable

AOB

Numpy 2 / Python 3.13

• Queries about what it would take to support
• ND is going to look at

Next meeting

Thursday, April 24th, 4pm (BST), 8am (PDT)