DIALS core meeting 2026-03-26

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
  • Caveat: Sub-path links either work or not, do not get redirected

  • Agenda

IUCR DIALS Workshop final agenda

Final IUCr DIALS Workshop agenda:

• 8am: welcome and intro to DIALS and data processing (talk/demo) (Graeme/Aaron)
• 9am: hands on tutorial 1 (all)
• 10am: multi-crystal and trouble shooting (talk/demo) (Nick D)
• 10:30 coffee
• 11am: hands on tutorial 2 (all)
• 11:30am: How to expand DIALS into other use cases (10 min flash talks)
  • Rick Hewitt (Laue, confirmed)
  • Aaron Finke (neutron, confirmed)
  • David Mittan-Moreau (electron, confirmed)

2026-03-12:

• We had asked for multiple rooms for parallel streams. Offered four rooms!
• Original plan:
• Mostly agreed to go back to this, will be passed to IUCR
• Two things not set in stone:
  • Want talk titles: Want by end of week
  • Wanted to rearrange, Graeme was pushing back a bit. AI!!!!111

Berlin Diffraction Methods

• Dan from LBL going
• Discussion about NOBUGS
  • Nexus NIAC Fri-Sun
  • Possibilty of weighting more general interest into first day of satellite meetings onto Fri morning session
  • https://indico.xfel.eu/event/2/overview
  • Will be a call for abstracts

Other CI Issues

• Installers failing on our internal CI machines. Down to launch logic in https://github.com/dials/dials/blob/e91f5f66368ec546b160ccfd2fbd30b2926a65de/installer/create_installer.py#L36-L52 that prefers python2.7 if available - looks like conda-pack switched to requiring python 3.
• Probably easiest way for now is to just use python/python3 and remove the fallbacks.
• DIALS release 3.28 been asked for - hopefully will solve other background issues

Metrics

• 2025-09-25 - dxtbx-side merged in, nothing yet in DIALS side to push it into the mtz history https://github.com/cctbx/dxtbx/pull/816
• Needs to be work to put in on DIALS side
• Work to do:
  • Need to package history into MTZ, but MTZ history not the right place. Decided MTZ-appendix is the right place to put this in, but work not started yet
  • Aaron has offered Yang’s skills as his work should cover this area
  • Write integrate and scale history to MTZ #2924
  • David to dig relevant information out
• MTZ Appendix: Some controversy
  • Phenix/DIALS not included in discussions
  • Fundamental technological issues
    • Mixing MTZ/CIF
• Gemmi supports
• AB met with BP/DGW/Oleg/Dorothy and talking about MTZ appendix issue
  • Conclusion: Nobody completely happy, AB to approach Clemens and get conversation going
• Dan Paley found issue with profiling and MTZ appendix https://github.com/cctbx/dxtbx/pull/867
  • Agreed looks reasonable
  • Requested David to have a look
  • All agreed, merge after newsfragment
  • Merged!
• AB: To make meeting with Clemens to try to find agreement that we probably need to just go with this

Hamburg Work

• Hamburg: imageset, sequences, laziness so it works on 100,000 image HDF5 files
• Did some work in a branch to get stills_process to use imagesequences
• Nick did some work to eliminate need for check_format
• All of this is in branches that have not been revisited
• Discussion about still goniometer dogma

ImageSequence vs ImageSet

• Marko is working on an NXmx-like format class for SerialED, where the beam position changes each image
• It seems not possible to use ImageSequence for this, as it does not allow different models per image. Is this correct?
• ImageSet works, but import and viewing images is much slower
• Is there a long term plan to converge to just one of these classes, with all performance and feature issues fixed?
• Suggestion to look at DMcD properties table
• Discussion about serialization/deserialization overhead, brief discussion of using another form e.g. hdf5 or sqlite (for Experiment Lists).
• Discussion of existing uses of mixin inheritance
• Marko raises issue where ArgumentParser processes diffs twice, possibly this affects only ImageSet
• Aaron has a lot to discuss with this

Shoebox object size

• DW raises performance issues, particularly with dials.integrate
  • Found issues The Shoebox struct is overweight
  • WIP: https://github.com/dials/dials/pull/3119

New issues for discussion

• https://github.com/dials/dials/issues/3110 dials.index with max_lattices >= 2: rejection criteria.
  • We think related to known symmetry
  • Wait until Graeme here
• Long discussion about integration memory usage and sample datasets.

AOB

General AI development chats

• Marko Demoing his prototype RLV
• Nick demo’s SSX live
• Also Aaron had slides exploring implementation from scratch of an analysis package
• We are going to need to come up with some at-least soft policies

Next meeting

Thursday, April 9th, 4pm (BST), 8am (PDT), 10am (CDT)