---
# System prepended metadata

title: DIALS core meeting 2023-11-30
tags: [core meeting]

---

---
name: DIALS core meeting 2023-11-30
tags: core meeting
---

# DIALS core meeting 2023-11-30

## Previous Actions

- [ ] **ND**: PR to remove `std::string` support for messagepack from dials code
- [ ] **ND** Investigate getting `psana` tests running on the DIALS xfel-regression testing
- [ ] **ND** or **DW**: Cannot view reciprocal lattice using dials.reciprocal_lattice_viewer [#2443](https://github.com/dials/dials/issues/2443)
    - Probably needs someone to dig into windows gltbx behaviour, or at least work out where issue lies
    - Reports from CCP4 workshop that people are having issue on latest ubuntu
    - David reproduced the problem which is progress...
- **ND**: Investigate using stable-nightly conda builds of cctbx (e.g. cctbx tests) longer term

## Agenda

### small cell serialtbx
https://github.com/dials/dials/pull/2477 - small cell code did not make it into serialtbx yet.

- Previously:
    - AB: Did small cell xfel recently. Had sequences indexer success over stills.
        - Ran sweeps indexer. Many bad indexing solutions, suspect differences down to index assignment tolerance at 0.3 hkl by default
        - Can still move code into serial toolbox, but don't think best end solution is obvious yet
    - Dan experience using new small cell algorithm - does index a lot of "nonsense" when you give it an incorrect unit cell, so went back to small_cell_process command line tool. Now need to dig into why it claims to work when it didn't (yay false positive debug) - on the whole good step in right direction. Work continues.
- Time needs to be applied.

### dials.cosym finds the right operator but puts it wrongly
- [dials#2486](https://github.com/dials/dials/issues/2486)
- Draft PR at https://github.com/dials/dials/pull/2497
- Pulled in other problems that need to be worked through
- Potential fix opened a large box of problems
- GW believes needs a rethink and a rewrite and patching is essentially impossible
- GW and DP to discuss on 27th
    - Met! DP has made some progress but had other obligations
- Recent attempt... regression test pass but Takanori's case still fails
- We are back where we started, but with a better understanding of the problem and some belief that what we are doing is correct => the issue is perhaps somewhere else
- DP to continue on the quest
- JBE Solved!
  - For some symmetries, lattice/space group symmetries were misapplied
  - PR: https://github.com/dials/dials/pull/2548
  - Merge!

### Build fails on latest ventura
- https://github.com/dials/dials/issues/2522
- GW to update from 13.3 to 13.6 to try this out
- ND Looked but could not replicate, need to reinvestigate with more of user's environment
    - **ND**: Follow up
    - **GW**: Also had a quick look, missing `exe_dev`

### Reports of build failures on RHEL8
- JBE noticed some CI tests started to fail on linux / bootstrap but not regular linux
- Should we think about moving the default to a cmake build (DP notes this would diverge further from the XFEL regression tests)
- JBE to test clean bootstrap in RHEL8 (ws448)
    - Now Working
    - ND planning to move DIALS to prebuilt CCTBX

### Starting January DLS Loan of RSE
- We have someone who can do some work for 6 months on the actual codebase, refactoring, tidying etc. with a view to future optimisation

### Add support for Pilatus 4
- GW has data, has promised to ensure works - apropos to this the current issue is 
- Pls can has review on https://github.com/cctbx/dxtbx/pull/663
    - DECTRIS fixed a bug that inverted order
    - Now Merged

### Removing setting batch offset when creating imagesets

- https://github.com/cctbx/dxtbx/pull/662
- We no longer need the batch offset => we can just remove it after changes by DGW
- Much testing and reviews please
- DP also to test via XFEL-regression
- JBE holding off for more testing


### Changes to retain unindexed reflections in indexers (mainly stills)
- https://github.com/dials/dials/pull/2545

## AOB?

### Optimisation Post
- DLS Hiring someone to work on performance optimisation
- A position on the DIALS grant hiring soon

### XFEL CI
- MPI backend changes has caused test failures due to output changes
- Finding HDF5 mpi installed even when not requested
- Some fixes to check imports ready to add to XFEL CI


### JBE Demos
- Demoing structural changes to indexing/retaining unindexed images
- Very exciting!


### Next meeting

Thursday, December 14th, 4pm (GMT), 8am (PST)
