DIALS core meeting 2025-08-14

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

cctbx.github.io

• https://github.com/cctbx/cctbx.github.io
• was built by jenkins job
• been failing for ~1year with intersphinx errors
• is this a thing that cctbx still cares about/builds elsewhere?

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
• JBE booked room, not sent out invites/ zoom yet - try to get done in next week.
  • Consider sending reminder to slack day before advertising
  • James to follow up with advert to non-Diamond people as it is happening already at DLS
• Graeme suggested “themes” for the office hours

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
• 08/05/25 update - DGW - PR nearly ready that records history item in experiments file. Top level field outside of experiment list. But will require a number of dials changes as often we make new lists/copies, so will need to copy across history. dxtbx PR first, then follow up with dials once in.At point of export, look through existing history items and extract integrate, scale lines and filter those out.
• Follow up with Aaron again next time.
• PRs and Blockers:
  • https://github.com/dials/dials/issues/2931 - version numbering off
  • Aaron had build issue, a joint look has identified issues, DGW can continue
• Build issues resolved
• Suggestions for changes to history generation fed back
• ASB happy with this as it stands: version ? is fine, work to do for conda build of xfel

https://github.com/cctbx/dxtbx/pull/816

• History
• Awaiting comment from Aaron/Yang Ha
• Ready to give a try
• Awaiting looking at from Yang
• Merge, start tracing which programs preserve history to the PDB

Can play with the power BI page

Similar page for deposition incoming, by year / institute etc. - working out now how to integrate with the RST for dials.github.io pages.

iota and Prime

• Both developers moved on
• Iota: trouble configuring on recent python versions
• DIALS pulls from conda-forge directly
  • This would be a solution for XFEL
• Prime easier to drop but defer decision
  • Aaron to ask Mona what she wants to do with Prime (still on to-do)

dials.search_beam_position issues

• In discussion between Aaron and Marko
• Need to understand how to import the data to correctly represent this experiment
• Half of the raised issues resolved, the other half not sure how to address
• Now working for each detector in the experiment separately
• Non-integer results should be expected
• Aaron wants a true “per image, per image” to monitor beam centre drift, with a different detector model for each image (need to make sure this is the shape on import)
• Skip spot-free images

HDRMX

• At ACA
• Discussion about moving from forwards a bit
• This meeting happened, Aaron to collate notes

Hamburg meeting

• Iris announced!
• DIALS meeting 16th/17th beforehand - arrive on 16th
• Graeme is chasing up
• Not sure anyone from DLS going

SSRL / LCLS user meeting, ALS user meeting

• Want common tutorials and tutorial data
• Aaron: sbgrid, google colabs?
• Bootcamp at NE-CAT used SBgrid cloud - if paid for $200-$500 for 2 days for 20 students
• Graeme: put data to zenodo, tutorials on GitHub

AOAOB

• ASB at DLS on September 11th, GW there also
• Hamburg: imageset, sequences, laziness so it works on 100,000 image HDF5 files

AOB

Dials data download failures

• CI failing due to data downloads
• Does dials-data retry?
• ND has recollection that DGW was looking at this?
• Possibly more agressive retention of caches?

Next meeting

Thursday, August 28th, 4pm (BST), 8am (PDT), 10am (CDT)