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DIALS core meeting 2022-03-03

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This is a future meeting, please see the WIP agenda at hackmd.io

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Agenda

DXTBX read-only base

Dropping Data Blocks

https://github.com/cctbx/dxtbx/pull/480

Drops data blocks from radial average. All good -> merge. We should enumerate where data blocks are actually used. DIALS, dxtbx, xia2, … we should make that list.

DXTBX conda package

This we believe now exists and works. Does that mean that pycbf got in there with many attributions as we previously discussed?

Add option for dxtbx’s libtbx_refresh to not modify conda_base

This is queued behind catching up with Nick - it turned out to be involved.

Contiguous Nexus

PRs to remove std::string from messagepack

Commentary: ASB and crew have 5 experiments over the next few weeks; so yeh a bunch of stuff is gonna get bumped.

Still process

ASB wants to put diffbrag stage 1 into dials.stills_process as a refinement engine. Depends on simtbx. This is very much dependent on GPU. Can use OMP etc.

Discussion

What should we do with “experimental” matters? Should new experimental programs go in? Trying to dig out legacy potatoes was a nightmare, so there is an argument for adding it on a live branch where you can merge main in from time to time.

CCP4 / PHENIX

Release now held up by a program being broken, but only one. So therefore something of an unknown. Would bring CCP4 pretty much up to date.

PHENIX - depending on the readonly dxtbx stuff - until that is fixed DIALS will be pinned at 3.2 or similar. They also have a hard stop at Python 3.7, due to a slowly changing dependecy.

Add reading and writing of flux to full CBF files

Proposal for a time-of-flight beam in dxtbx.

Mac Dispatchers

Next meeting

so:

Thursday, March 17th, 3pm UK (GMT), 8am PDT.

or

Thursday, March 17th, 4pm UK (GMT), 9am PDT.

Conclusion: Skip March 17th. Next meeting will be 31st March, 4pm UK (BST), 8am PDT.