DIALS core meeting 2025-06-05

--- name: DIALS core meeting 2025-06-05 tags: core meeting --- # DIALS core meeting 2025-06-05 ## 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. - Checked, new CCP4 9.0.009 has the updated email on the error notice! ### Numpy 2 / Python 3.13 - Work done. - Numpy 2 support in [cctbx/dxtbx#751](https://github.com/cctbx/dxtbx/commit/375e9322a1873bb7e9355960ef36da65579b82a0) [dials/dials#2942](https://github.com/dials/dials/commit/c3b7b6892497c9681dd0c45acc1c859fd2c2618a) - Python 3.13 support in [cctbx/dxtbx#826](https://github.com/cctbx/dxtbx/commit/7ccefdc20315524fae25a0973c61e5f1ee3a6fb4) [dials/dials#2946](https://github.com/dials/dials/commit/d78db9ff3513f33ad1b56a63c4ed854006fabc78) - Previously discussed: To test, let's add to matrix to run both and python 3.13 in branch. DP will do this. ### 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 ## https://github.com/cctbx/dxtbx/pull/816 - History - Awaiting comment from Aaron/Yang Ha ## DIALS Dependency unification - https://github.com/dials/dials/pull/2732 - Do we need to keep `.conda_envs/*.txt` present (with e.g. a notice saying not to edit directly?) ## AOB ### Hamburg meeting - Iris announced! - DIALS meeting 16th/17th beforehand - arrive on 16th ### Next meeting Thursday, June 19th, 4pm (BST), 8am (PDT), 10am (CDT)