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DIALS core meeting 2020-10-01


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Overall architecture discussion

Discuss proposal DC1 – per-module

Outcome: AP: MG+ND to make this happen in a PR

cbflib_adaptbx dependency

We are only referencing compress and uncompress functions, and cbflib_adaptbx has a MSVC-ancient-dependency. We could copy the functions into dxtbx_ext and remove the dependency.

AP: GW to move the function into dxtbx in a PR

Remove clipper dependency (#1437)

Doesn’t appear to be used anywhere, so we basically just redistribute the source code.

Outcome: Merge PR and remove

cctbx conda-forge package

We may want to evaluate moving the dxtbx/DIALS Azure builds to use the now available cctbx conda-forge package, once issue #4 is resolved, which prevents the package being used as a build platform.



Outcome: Discuss next time, with ASB reporting from the CCI-all meeting.

dxtbxxfel dependencies

At some point we made a somewhat conscious decision that dxtbx should not depend on dials. While setting up some Azure testing of dxtbx (#226) without dials/xia2 and their dependencies present some test failures were flagged because dxtbx has dependencies into xfel.

How should we deal with this? A few options:



Pull request When file indices are provided,…

ASB: This is dxtbx#210. The FormatSaclaHDF5 class isn’t lazy, which led to that problem. Will fix this in a separate PR, but the PR above is still a good PR independently of that.

In discussion we identified a new potential issue. We need to ensure during deserialisation this loop isn’t hit for classes that don’t have scans and goniometers.

Definition of trusted_range

was not discussed today

Discuss Definition of trusted_range (dxtbx#182)

image_range vs. array_range baked in off-by-one errors

was not discussed today

Discuss image_range vs. array_range baked in off-by-one errors (dxtbx#186)

DIALS documentation build

was not discussed today

Should the DIALS documentation build outside a cctbx environment?

dxtbx json/msgpack performance

was not discussed today

ASB reports json being problematic when importing e.g. 50,000 experiments, as everything is stored in a single file, so everything needs to be read at once.

Discussion outcomes:

Remove tntbx dependency

was not discussed today

Appears not to be used anywhere outside of cctbx_project/xfel, but xfel does not declared is as a dependency. xfel only uses the svd() function. Maybe change xfel to use numpy.linalg.svd instead and drop tntbx entirely?

renaming master branch → main

was not discussed today

Next meeting

October 15th, 4pm UK time, 8am PDT.