DIALS core meeting 2025-05-22
Previous Actions
- ND Investigate getting
psana
tests running on the DIALS xfel-regression testing - ND: Move dials.diamond.ac.uk to a redirect to dials.github.io
- ND: Action: Replace dials-support link with slack link/new mailing list address
Agenda
Dials-support stuff
- ND: Ask Charles to apply CCP4 patch to move mailing list notice
- DGW: Charles has been asked. We don’t have confirmation that it has been applied yet. Proposed check in ~2 months i.e. start of July. Keep on Agenda for now.
DIALS Office Hours
- 3pm Thursdays was what we talked about
- ND talk to JBE about running
- Make informal promise for office hours, and a slack channel that people can make known that they have a request to chat/for help about a particular topic
- JBE booked room, not sent out invites/ zoom yet - try to get done in next week.
- Consider sending reminder to slack day before advertising
Metrics
- Aaron wants to have a dials tag attached to all export, then we can make sure that is always carried through to refined structure. Aaron will handle Phenix, DW will try for CCP4.
- CCP4 GUI, data is lost when packaging mmcif
- Ongoing investigations, optimism that can be fixed
- DGW made some progress, agreement to add history recording into experiments file. Will pick up again after Easter, but WIP.
- Discussion between Aaron/DGW about contents of history/approach across cctbx/dials
- Address when david back
- 08/05/25 update - DGW - PR nearly ready that records history item in experiments file. Top level field outside of experiment list. But will require a number of dials changes as often we make new lists/copies, so will need to copy across history. dxtbx PR first, then follow up with dials once in.At point of export, look through existing history items and extract integrate, scale lines and filter those out.
- Follow up with Aaron again next time.
- PRs and Blockers:
- https://github.com/dials/dials/issues/2931 - version numbering off
- https://github.com/cctbx/dxtbx/pull/816
- Aaron had build issue, a joint look has identified issues, DGW can continue
Numpy 2 / Python 3.13
- Queries about what it would take to support
- ND is going to look at
- Dials west would like this to be addressed quicker than never
- KD ran into this on install dials and pytorch in same env: ERROR: pip’s dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. nxmx 0.0.4 requires numpy<2, but you have numpy 2.2.5 which is incompatible.
- DGW - is it backward compatible? Worried will hit ccp4. KD says they did for RSShip recently - this PR: https://github.com/rs-station/reciprocalspaceship/pull/261
- To test, let’s add to matrix to run both and python 3.13 in branch. DP will do this
- Keep on agenda.
- ND has some time to look, started progress.
Retiring dials_regression
- https://github.com/dials/dials/pull/2915. Happy with the PR?
- In particular note that
test_filter_overlaps.py
is now skipped, because it does not appear to work as expected - Not clear why this ‘feature’ doesn’t work, don’t understand code or test enough. Already some open issues on this. Crashes if you try to run this with dials.integrate. Good example now in dials data.
- Does CI take longer now running more tests? DGW didn’t notice that obviously longer. MacOS timeout.
- Time for a test review? Dedicate some of the DIALS diamond meetings to this?
- Gone!
AOB
NEP-29 deprecation removing python 3.10 from support
- All agree
Hamburg meeting
- Iris announced!
- DIALS meeting 16th/17th beforehand - arrive on 16th
RLV Crash Dan
- Dan has sorted out a non-dials reproducer, so not a dials problem \o/
Graeme GMCA workshop
- Graeme giving talks this year, next year the other way around
Next meeting
Thursday, June 5th, 4pm (BST), 8am (PDT), 10am (CDT)