DIALS core meeting 2025-01-30

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

Agenda

Python 3.10 and psana

• psana repo: https://github.com/lcls-psana/psana
• cctbx environment for running: https://github.com/cctbx/cctbx_project/tree/master/xfel/conda_envs
• Azure yml: https://github.com/cctbx/cctbx_project/blob/master/.azure-pipelines/xfel/unix-psana-build.yml
• Request to build on anaconda channel lcls-i have been made, undetermined timescales before this is built for python 3.10
• Wait until 3.10 version is available, add to xfel-regression tests, then address long-term situation.
• Modern builds now! Up to 3.11, 3.12 has API issues
• xtc2 daq2 psana2 will be coming, xfel will need to handle these at some point
• See above action item regarding integrating into CI tests, this should be relatively simple now.

“FormatXTC: add wavelength_fallback parameter”

• https://github.com/cctbx/dxtbx/pull/781
• Was added as PR to dials/dxtbx back in March ‘24
• I moved it across to cctbx/dxtbx
• Still wanted?
• Set to automerge when tests pass

Aaron dials web-page PRs

• Aaron wants link to slack channel on webpage
  • Link on front of DIALS README still works, should add this
  • ND: Action: Replace dials-support link with slack link

General README overhaul

• New grants not listed!
  • Probably an Aaron action
• README somewhat crusty and out of date
• Contact link to slack should be more prominent

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

MCD Outlier Rejection

Previous:

• AB PR: https://github.com/dials/dials/pull/2676
• Relatively happy with, touches xia2.ssx so wanted JBE to look over
• Adds lots of new settings, does not change current defaults but thinks it should do
• JBE will have a look at it
  • JBE Has had a look! Has feedback/suggestions https://github.com/dials/dials/pull/2750
  • AB will have a look
• Probably April
• Drop for now, pick up again in future

“Add the ellipsoid profile model as an option in dials.stills_process”

• https://github.com/dials/dials/pull/2615
• Status: waiting on Aaron to review, not pressing so likely not in immediate future.
• Probably April
• Drop for now, pick up again in future

Collaboration Meeting?!

• Sleep this item until End of Feb
• 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

AOB

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
  • ND/GW do this for next time

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

Next meeting

Thursday, February 13th, 4pm (GMT), 8am (PST), 10am (CST)