DIALS core meeting 2024-10-17

Previous Actions

• ND Investigate getting psana tests running on the DIALS xfel-regression testing (see Github Actions)
• ND: Sync new releases with current state of dials/cbflib and main branch. Keep synced.

Agenda

PS2 processing discussion

• Requires Graeme, deferred from several last times
  • Had issues processing PS2 data taken at Diamond
  • Graeme suggests setting up dedicated zoom chat

Commit notification emails

• ND: Get commit notificaton emails working again
  • Discovered misconfigured servers, python 2.7 and some previous manual forked changes to the upstream tool
• It is still not working
• Tested builtin GitHub “Commit notifications”
  • This is noisier as we have no control over branch
  • Is this acceptable?
  • Other fallback is subscribing to “watch” repository
• Can also continue with on TODO list
• Call this done, if this level of verbosity is annoying we can revisit

Making CMake default for DIALS bootstrap

• https://github.com/dials/dials/pull/2755 Merged
• Fixed a set of build errors that have been creeping in
• Fix for libtbx removals that completely broke all our CI/workflows.
• Full libtbx/cctbx still supported with --libtbx (and no plans to remove)
• Has been very useful for people to run development builds quicker!

Github Actions

• ND in progress of migrating CI to github actions
• Getting XFEL-regression working again main TODO, will be able to have as explicit step (less confusing than current)
• Should relieve pressure on azure pipelines limits, make easier to see what is going on
• I like Github Actions! Much nicer to use than Azure/Gitlab
  • Have a walkthrough of new actions scripts at some point

Handle the case of very few reflections for a given dataset in weighted cosym analysis

• https://github.com/dials/dials/pull/2741
• Broke xfel-regression
• Test actually failed in CI, but showed green tick -> Should fix with Github Actions rewrite
• James will run tests and check fix

MCD Outlier Rejection

• 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
  • AB will have a look, check next time

Fast-feedback indexer

• Adding the fast-feedback-indexer to DIALS
• https://github.com/dials/dials/pull/2717
  • Conda-forge upstream PR still in progress, HC currently on leave

Status of James’ HDF5 work

• JBE: H5 on-disk experiment: review practicalities of using this & welcome people looking at James’s work above. round trip example files could be useful - exists in dials.export.
• https://github.com/dials/dials/pull/2677
• Graeme and Nick need to have a look over
  • Had a look this week, a few changes then look again
  • This solves some problems we have been having
• We need a persuasive argument why we are not using NXreflection
• AB thinks should be NXReflections
  • NXReflections is not an application definition; is a base class
  • Does not want to create a new file format
• GW emphasises that should match the internal representation because is not intended as interchange, storage file should match what we want to read/write
• Long discussion without agreement, parties agree to defer until future discussions.

Laue-dials tests

• Rick wanted to run these as part of dials test suite - follow up

PyCBF on PPC

• Derek Mendez queried about getting DIALS build for PPC platform. PyCBF seemed to have issues.
• Autobuild is broken, in process of moving to plain setuptools
• ND: Not had time to continue working on this

PR: NXmx: read data_scale_factor

• https://github.com/cctbx/dxtbx/pull/756
• Needed nxmx release
  • ND: Make nxmx release and push through to conda-forge.
  • This is done
  • CI errors appear to be legit

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

• https://github.com/dials/dials/pull/2615

AOB

Other PRs

Next meeting

Due to time zone changes the normal meeting time must change:

Thursday, October 31st, 4pm (GMT), 9am (PDT)

or

Thursday, October 31st, 3pm (GMT), 8am (PDT)