DIALS core meeting 2023-06-29
- ND: PR to remove
std::stringsupport for messagepack from dials code
- ND Investigate getting
psanatests running on the DIALS xfel-regression testing
- Dropping Data Blocks (
- ND: Look at DIALS failures and work out what needs to be migrated
- AB: Check test case on Multidimensional Images dxtbx#612 is reasonable
- DP: Add msgpack “hot” path to include environment in cctbx (prev)
- Work in https://github.com/cctbx/cctbx_project/commit/03a9a6797044126984a69ff30d00be6df408e43a, pending approval/merge
- [not until august at least] JBE: Solve “multiplex: Duplicate Batch offsets detected” xia2#430 (prev)
- AB: Check if RG test cases on dxtbx#612 “Multidimensional Images” are appropriate
- AB: Moving forward serialtbx changes (prev). cctbx#872 seems immediate blocker.
- ND: Merge Imageset Slicing PRs: https://github.com/cctbx/dxtbx/pull/634 https://github.com/dials/dials/pull/2411 (prev)
- CCTBX removal process merged, a few downstream libraries needed to be updated but seems to have gone smoothly.
dials/2320 - Cosym applies incompatible reindexing operator
- Marked as action for RG
- RG is leaving
- Some movement on ticket, what is status of this
- RG: Investigate
dials.cosymapplies an incompatible reindexing operator (
- Needs a fundamentally different approach to matching algorithm to get unit cells into consistent settings.
- Needs research. Possibly applicable is upcoming Andres, Bernstein, Sauter paper.
- Forthcoming NIAC meeting, GW proposal to add should pass
- Current Nexus code camp: To be discussed and hopefully agreed this week
- Constitutional crisis! No quorum to make changes.
- We are going to continue on assumption that this was merged.
DIALS memory usage
- Previously AOB
- Aaron - this should be a top priority, wants to start conversation on how we do this
- David McD made a simple_integrate script that does the basics
- Would be good as a form of testbed, see what is missing, what needs to be added. Try out different approaches without massive concern for performance.
- GW: We should accept that we are going to need a full dials_integrate rewrite
- Discussion about shoeboxes, original motivation
- CHESS SSX Workshop upcoming https://indico.classe.cornell.edu/event/2248/overview
Cannot view reciprocal lattice using dials.reciprocal_lattice_viewer
- Not aware of this issue
- DGW has not seen, but not tested recently
Dropping Python 3.8
- Following NEP-29, the larger scientific python ecosystem is very actively dropping 3.8 now.
- Several dependencies of upstream packages have dropped (e.g. pint), numpy and scipy actively dropping (or dropped). Seeing dependency issues.
Note on DLS Jungfrau Commissioning?
- Spun onto discussion on MPI at diamond, serial merging and xfel merge - approaches to multi-node processing.
- Error importing .cbf files using DIALS
- ND has agreed to take a look at this also
Thursday, July 13th, 4pm (BST), 8am (PDT)