DIALS core meeting 2023-11-30

--- 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)