DIALS core meeting 2021-07-01

Previous Actions

• MG: giving a typing intro lecture on 14th of July, 13:00 BST
• dx2 proposal
  • MG to put in a PR to create a proposal in the proposal-space
  • MG+ND: Come up with a proposal to move away from all code being in header files and consolidate into a single library
• cbflib conda-forge/pycbf packaging
  • Aaron: Look into labelit regression tests
• Enable Python 3.9 by default
• Status checks before merging has been enabled for the DIALS repository.
  • Review on 2021-07-15
• MG: Enable pathlib objects for dials-data

Agenda

New flake8 pre-commit checks

• DIALS#1764
• Action: ND to merge

libtbx version shear

• Look into adding check for version shear in libtbx.SConscript
• Will leave as is. We do not encourage use of prebuilt-cctbx in developer installations for reasons such as this

cbflib conda-forge package/pycbf

• Version: 0.9.6.3 - fixes some distribution issues. .4 coming soon to use released dials-data datasets
• dxtbx#368 for optional usage in dxtbx, no binary dependence on cbflib/_adaptbx if present.
  • Still stray issue with dataset SPring8_ADSC_SN916 being the only one requiring FormatCBFFull.
• Still need to test with labelit/labelit_regression once the test suites actually work
  • All except one labelit tests are now working. On NKS todo list to fix.

src/ layout for dxtbx

cctbx/dxtbx#382. This is now affecting other people, dials/dials#1749. Currently waiting for the cctbx 2021.6 release.

Outcome:

• Check cctbx bootstrap, xfel builder Check phenix builder (needs --cci-user)
• Check dials bootstrap builder
• Barring extra problems happy to make this change
• Migration for libtbx entry point case in libtbx_refresh.py
• Will need a developer ‘this is how you update your environment’ bulletin

flumpy – flex/numpy bridge

• cctbx/dxtbx#377
• Tests blocked by cctbx/cctbx_project@ab8949 making it into release (cctbx v2021.6)

Enthusiastically received.

Deferred to next meeting

Next meeting

Thursday, July 15th, 4pm UK (BST), 8am PDT.