DIALS core meeting 2022-02-03

Previous Actions

• dxtbx src/ layout [prev]
  • Nick: Outstanding issues with dispatcher re-export on windows
  • This is a higher priority now - David feeling pain of missing
  • Also, seeing related errors “in the wild
  • Nick: Action before 3.9
• Removal of DataBlock [prev, prev]
  • Nick: More visible deprecationwarning (cctbx/dxtbx#448)
  • Merged 23rd November. Do we want to set any plans for further?
  • Action: GW Make a PR/branch to remove this so that we can run things against it
• DXTBX/pycbf [prev]
  • ND: conda-forge pycbf: Make new release to use dials-data directly for tests
  • Nick: Add lots more attribution
  • dxtbx: Now 3.8.0 our can move forwards conda-forge/staged-recipes#16846
• Nick: Make sure that HKLviewer (prev) works at Diamond on module load
• Aaron: Reduce zenodo dataset for contiguous nexus
• (*) Nick: dxtbx and read-only base

Agenda

Add option for dxtbx’s libtbx_refresh to not modify conda_base

• Issue cctbx/dxtbx#444
• ND: Add environment variable to do this
• Add this as default in the CCTBX
  • Couple of false starts
  • Currently awaiting feedback cctbx/dxtbx#474
• do for DIALS, iota, dxtbx, xia2 when accepted
• Top Priority

Contiguous Nexus

• “Contiguous Nexus” cctbx/dxtbx#356
  • Non-draft state is pending checks against issues @dwpaley raised, and checking for non-contiguous cases [prev]
• AB wants this to be applied against new nexus writing
• RG: Probably useful to mock up an example in the nxmxtests
• Action: Aaron Reduce down zenodo dataset used in the issue (cctbx/dxtbx#93) so that we can include it in dials-data.
• Afterward: Coordinate with RG to make sure the ideas in this are integrated into new nexus reading

PRs to remove std::string from messagepack

• dials/dials#1982 DO NOT MERGE
• Discussion about how this is used in XFEL module
• Action: Actually try to fix this (https://github.com/dials/dials/issues/1858)

Merging of tables/experiments

• Make merging of tables and resolution of experiment identifiers easier Action: JBE - work out what we need to handle and how to do this
  • https://github.com/dials/dials/pull/1994
  • Aaron: Write issue describing usage https://github.com/dials/dials/issues/1983
• Remove existing usage of std::string in XFEL modules

Still process

• Going to be a PR for “Diffbragg stage 1 refinement”
  • Uses pixel models of image to refine crystal using polychromotic spectra as per Mendez 2020 paper.
  • Implements an override in stills_process

Deferred to next meeting

Next meeting

Thursday, February 17th, 4pm UK (GMT), 8am PT.