--- name: DIALS core meeting 2024-05-30 tags: core meeting --- # DIALS core meeting 2024-05-30 ## 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. ## Agenda ### OptionParser - Dials east has reserved time to look into removing some of the limitations on this. Graeme notes: https://github.com/dials/dials/pull/1265 - Set for Tues 21st - https://github.com/dials/dials/compare/main...new-argument-parser branch, Ben not cleaned for review yet ### JBE Demos - Previously [[prev](https://dials.github.io/kb/core/2024-04-04)]: - 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](https://github.com/cctbx/cctbx_project/tree/master/xfel/conda_envs) - 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) ### XFEL-Regression - Previous boost problem causing test failures - squashed. - Now back to: ``` PackagesNotFoundError: The following packages are not available from current channels: - hdf5[version='<1.13.*'] ``` --- - Digging in, have found separate problems: - Something weirdly wrong with pipelines, failures that aren't recognised - https://dev.azure.com/azure-dials/dials/_build/results?buildId=13914&view=logs&j=f1969cb6-27fc-501b-a53f-82c2e07f83cb&t=52a3e45b-bad8-5b1d-ad31-3233c5cd5eb2 - **Action**: ND have a look and see what is going on - ND has not done this yet ### Making ellipsoid integrated data work with cctbx.xfel.merge - JBE: I had prepared this, but now I'm not sure this is the best approach, discuss: https://github.com/dials/dials/pull/2661 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 ### MetaCIF - Ability to add extra metadata that is merged into the output shelx file in dials.export - Discussion about `xia2.to_shelx` and xia2 exporting metadata - Graeme points out xia2 CIF handling in https://github.com/xia2/xia2/blob/main/src/xia2/Handlers/CIF.py - Dan is not here today. Pick up next week. (if available). ## AOB? ### CBFlib - HJB in process of updating for HDF5 1.14.4 - We're on 1.14.3 - dials/cbflib has been updated to latest and should be picked up when DIALS 3.20 is released. Some extra work to switch the release scripts to use cbflib/main instead of cbflib/master. ### Next meeting Thursday, June 13th, 4pm (BST), 8am (PDT)