DIALS core meeting 2024-09-05

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.
• ND: Sync new releases with current state of dials/cbflib and main branch. Keep synced.
• ND: Reinstate autoclose on dials/dxtbx or remove
  • Done, dials/dxtbx still exists but is now a child of cctbx/dxtbx, this will make problem go away and we can migrate release stuff over at leisure

Agenda

• PS2 processing discussion, requires Graeme, defer to next time.

Commit notification emails not working

• Tracked down to Jenkins job running https://gitlab.diamond.ac.uk/scisoft/mx/git-notifier
• ND will follow the thread
• Update: ND Found systems with non-functioning mail, currently pursuing with open ticket

MCD Outlier Rejection

• AB PR: https://github.com/dials/dials/pull/2676
• Relatively happy with, touches xia2.ssx so wanted JBE to look over
• Adds lots of new settings, does not change current defaults but thinks it should do

Python 3.10

• Discussed nep-29
• seems reasonable

AOB? (Last time)

• Quick discussion of https://github.com/dials/dials/pull/2718 - const_iterator came up, now included in subsequent commit

• Rick wants to talk about including laue-dials tests in the wider dials test suite - how long does this take to run? Tests take a few minutes to run. For PR’s we only run xfel tests on one combination of build which would probably be OK. Rick should be able to look at the Azure test scripts and add

Nick points at

https://github.com/dials/dials/blob/b9aae978b6d818a7dc17e7b89b66890c2e040a4e/.azure-pipelines/unix-build.yml#L109-L143

We probably should document how to get downstream tests integrated. GitHub actions could work but again a big job of work. In future, maybe adding hooks to allow downstream software to run tests based on DIALS PRs could be useful.

• to look into the Azure permission issue

• Adding the fast-feedback-indexer to DIALS

https://github.com/dials/dials/pull/2717

How should we proceed in terms of (i) optional dependencies and (ii) things which depend on GPU. This has a Python interface to C++ / CUDA which needs building & installing. We maybe need to reload state on how the loadable algorithm stuff works. This is on list to look at. For reference, nanobragg does similar things.

https://github.com/cctbx/dxtbx/pull/744 - tests fail please investigate because they shouldn’t be - picking up numpy 2 causing failures - need to pin numpy in dxtbx

https://github.com/dials/dials/pull/2711 - incremental creation of masks - accumulate masks from reason A, B etc. so passed in masks get propogated. to review

• CC1/2 sigma-tau? Why factor of 2 in https://github.com/cctbx/cctbx_project/blob/master/cctbx/miller/init.py#L5269 - one for ?

Next meeting

Thursday, September 19th, 4pm (BST), 8am (PDT)