---
# System prepended metadata

title: DIALS core meeting 2024-05-16
tags: [core meeting]

---

---
name: DIALS core meeting 2024-05-16
tags: core meeting
---

# DIALS core meeting 2024-05-16

## 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



### Next meeting

Thursday, May 30th, 4pm (BST), 8am (PDT)
