DIALS core meeting 2024-06-27

Previous Actions

  • ND Investigate getting psana tests running on the DIALS xfel-regression testing
  • ND: Investigate using stable-nightly conda builds of cctbx (e.g. cctbx tests) longer term
  • 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.
  • ND: Sync new releases with current state of dials/cbflib and main branch. Keep synced.

Agenda

OptionParser

JBE Demos

  • Previously [prev]:
    • Draft PR https://github.com/dials/dials/pull/2567
    • GW suggested making a special release in order to test this changeset at DLS (in new year).
      • Wait until PR notes addressed, then build this as a test release for wider consumption
    • Not been touched much since NY
    • Keeps coming up as something that would be useful
  • James has rebased this, updated tests, Rick and Kevin feel OK with this => need to pick up some PR comments
  • Hope to merge in near future (next month)
  • Aaron points to notes
  • Previous Actions: Still relevant?
    • AB: Run this against Xfel-regression tests: AB pls can you run this James?
    • ND: Make test release using these branches
  • Few more issues outstanding
  • 3.19 out now so good time to merge testing - providing xfel-regression works
  • Paper taking next two weeks (pick up next time)
  • Jun 13th - Still writing, starting to pick up things. Next time should be better.

Making ellipsoid integrated data work with cctbx.xfel.merge

Discussion of how to handle the difference between partiality and so on between the DIALS ellipsoid model / xfel.merge postrefine was discussed: since the intensities are modified "it's complicated." Need to make sure not to correct for partiality twice. Per-image scale factors are computed before postrefinement but Wilson B is only optimised during postrefinement - so this is meaningfully different from how dials.scale works.

Conclusion: share custom script

  • 6/13 - One further complication - in cctbx.xfel.merge, only 'outlier rejection' can occur as part of repredictions during postrefinement, so this not available for ellipsoid at moment - probably want to be able to handle ellipsoid integrated data properly in cctbx.xfel.merge, rather than just applying the partiality correction coming out of dials + turning off postrefinement.

AOB?

Next meeting

Thursday, July 11th, 4pm (BST), 8am (PDT)

Select a repo