DIALS core meeting 2025-04-24

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

Xarray

• Welcome Ian Hunt-Isaak, who is looking at improving XArray integration with various scientific packages and is looking into integration with DIALS.
• Is happy to help in an advisory capacity should we want to implement support for and run into issues
• https://github.com/dials/dials/issues/2900

Dials-support stuff

• ND: Ask Charles to apply CCP4 patch to move mailing list notice

DIALS Office Hours

• 3pm Thursdays was what we talked about
• ND talk to JBE about running
• Make informal promise for office hours, and a slack channel that people can make known that they have a request to chat/for help about a particular topic

DIALS jenkins builds broken since last few days?

• This is broken in Jenkins
• ND: This is broken
• Dan will have a look and try to work out the problem

Metrics

• 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
• Address when david back

Huuuuge Integration

• A discussion about integration memory usage
• Also discussed how this affects usage
• 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

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

Numpy 2 / Python 3.13

• Queries about what it would take to support
• ND is going to look at
• Dials west would like this to be addressed quicker than never

AOB

Next meeting

Thursday, May 8th, 4pm (BST), 8am (PDT), 10am (CDT)