diff --git a/collections/_core/2024-05-16.md b/collections/_core/2024-05-16.md index 2418442..be0ddfe 100644 --- a/collections/_core/2024-05-16.md +++ b/collections/_core/2024-05-16.md @@ -5,9 +5,75 @@ tags: core meeting # DIALS core meeting 2024-05-16 -[![hackmd-github-sync-badge](https://hackmd.io/wc_qb4AmQKKKNUJHPoqCig/badge)](https://hackmd.io/wc_qb4AmQKKKNUJHPoqCig) +## 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 + +### 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 + +### 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. + +## AOB? + +### Serial Papers +- Serial paper show-and-tell. Both JBE and AB have significant progress! Papers seem to cover complementary areas rather than duplicating -This is a future meeting, please see the WIP agenda at [hackmd.io](https://hackmd.io/wc_qb4AmQKKKNUJHPoqCig) ### Next meeting