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| name: DIALS core meeting 2023-11-30 | ||
| tags: core meeting | ||
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| # DIALS core meeting 2023-11-30 | ||
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| ## Previous Actions | ||
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| - [ ] **ND**: PR to remove `std::string` support for messagepack from dials code | ||
| - [ ] **ND** Investigate getting `psana` tests running on the DIALS xfel-regression testing | ||
| - [ ] **ND** or **DW**: Cannot view reciprocal lattice using dials.reciprocal_lattice_viewer [#2443](https://github.com/dials/dials/issues/2443) | ||
| - Probably needs someone to dig into windows gltbx behaviour, or at least work out where issue lies | ||
| - Reports from CCP4 workshop that people are having issue on latest ubuntu | ||
| - David reproduced the problem which is progress... | ||
| - **ND**: Investigate using stable-nightly conda builds of cctbx (e.g. cctbx tests) longer term | ||
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| ## Agenda | ||
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| ### small cell serialtbx | ||
| https://github.com/dials/dials/pull/2477 - small cell code did not make it into serialtbx yet. | ||
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| - Previously: | ||
| - AB: Did small cell xfel recently. Had sequences indexer success over stills. | ||
| - Ran sweeps indexer. Many bad indexing solutions, suspect differences down to index assignment tolerance at 0.3 hkl by default | ||
| - Can still move code into serial toolbox, but don't think best end solution is obvious yet | ||
| - Dan experience using new small cell algorithm - does index a lot of "nonsense" when you give it an incorrect unit cell, so went back to small_cell_process command line tool. Now need to dig into why it claims to work when it didn't (yay false positive debug) - on the whole good step in right direction. Work continues. | ||
| - Time needs to be applied. | ||
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| ### dials.cosym finds the right operator but puts it wrongly | ||
| - [dials#2486](https://github.com/dials/dials/issues/2486) | ||
| - Draft PR at https://github.com/dials/dials/pull/2497 | ||
| - Pulled in other problems that need to be worked through | ||
| - Potential fix opened a large box of problems | ||
| - GW believes needs a rethink and a rewrite and patching is essentially impossible | ||
| - GW and DP to discuss on 27th | ||
| - Met! DP has made some progress but had other obligations | ||
| - Recent attempt... regression test pass but Takanori's case still fails | ||
| - We are back where we started, but with a better understanding of the problem and some belief that what we are doing is correct => the issue is perhaps somewhere else | ||
| - DP to continue on the quest | ||
| - JBE Solved! | ||
| - For some symmetries, lattice/space group symmetries were misapplied | ||
| - PR: https://github.com/dials/dials/pull/2548 | ||
| - Merge! | ||
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| ### Build fails on latest ventura | ||
| - https://github.com/dials/dials/issues/2522 | ||
| - GW to update from 13.3 to 13.6 to try this out | ||
| - ND Looked but could not replicate, need to reinvestigate with more of user's environment | ||
| - **ND**: Follow up | ||
| - **GW**: Also had a quick look, missing `exe_dev` | ||
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| ### Reports of build failures on RHEL8 | ||
| - JBE noticed some CI tests started to fail on linux / bootstrap but not regular linux | ||
| - Should we think about moving the default to a cmake build (DP notes this would diverge further from the XFEL regression tests) | ||
| - JBE to test clean bootstrap in RHEL8 (ws448) | ||
| - Now Working | ||
| - ND planning to move DIALS to prebuilt CCTBX | ||
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| ### Starting January DLS Loan of RSE | ||
| - We have someone who can do some work for 6 months on the actual codebase, refactoring, tidying etc. with a view to future optimisation | ||
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| ### Add support for Pilatus 4 | ||
| - GW has data, has promised to ensure works - apropos to this the current issue is | ||
| - Pls can has review on https://github.com/cctbx/dxtbx/pull/663 | ||
| - DECTRIS fixed a bug that inverted order | ||
| - Now Merged | ||
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| ### Removing setting batch offset when creating imagesets | ||
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| - https://github.com/cctbx/dxtbx/pull/662 | ||
| - We no longer need the batch offset => we can just remove it after changes by DGW | ||
| - Much testing and reviews please | ||
| - DP also to test via XFEL-regression | ||
| - JBE holding off for more testing | ||
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| ### Changes to retain unindexed reflections in indexers (mainly stills) | ||
| - https://github.com/dials/dials/pull/2545 | ||
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| ## AOB? | ||
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| ### Optimisation Post | ||
| - DLS Hiring someone to work on performance optimisation | ||
| - A position on the DIALS grant hiring soon | ||
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| ### XFEL CI | ||
| - MPI backend changes has caused test failures due to output changes | ||
| - Finding HDF5 mpi installed even when not requested | ||
| - Some fixes to check imports ready to add to XFEL CI | ||
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| ### JBE Demos | ||
| - Demoing structural changes to indexing/retaining unindexed images | ||
| - Very exciting! | ||
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| ### Next meeting | ||
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| Thursday, December 14th, 4pm (GMT), 8am (PST) |