last changed at May 16, 2024 4:36 PM, pushed by Nicholas Devenish

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