DIALS meeting 2020-08-05

Topics:

1. Webinars
2. PR review eyeballs
3. DIALS 3.1 release
4. NeXus support
5. Other stuff

1. Webinars

Pre-recording useful, recording on zoom maybe not ideal autio-quality wise. Enthusiasts for series of presentations?

GW:

• redo dials intro one
• “live” run through of tutorial

LFM / DGW

• DUI 1 “how to”

Advanced DIALS topics (tricky cases)

• dials.scale
• dials.refine
• dials.index

We should open this up to our collaborators

possible future topics

• Introduction to DIALS: GW/DGW?
• DIALS tutorial (command line): ND?
• xia2 tutorial
• DUI tutorial: Luiso
• dials.scale: JBE
• dials.refine: DGW
• DIALS for multi-crystal: RJG
  • dials.cosym, xia2.multiplex, etc.
• DIALS for small molecule: BW
  • screen19, xia2
• DIALS for beamlines
  • dxtbx formats, PIA, DLS infrastructure
• DIALS as a toolbox
• DIALS for stills:
  • xfel: ASB
  • synchrotron: User? Danny/Pierre?
• DIALS probably should have a YouTube channel

2. PR review eyeballs

https://github.com/cctbx/dxtbx/pulls, https://github.com/dials/dials/pulls

• Avoid passing phil params object to library functions in export/merging
  • RG to look at it today
• a DIALS installer script #1198
  • MG: waiting on discussion with ND in a DIALS core meeting, as it is entirely dependent on where we want to go with conda.
• No more abc #1365
  • discussed, can be merged, maybe RG to look at?
• Move not copy data from imageset_ext #199
  • discussed, can be merged
• Cast to numpy.string_ for comparison #190
  • discussed, can be merged
• Fix mask pointers: get_mask -> get_static_mask #198
  • RG reviewed

GW:

• sort out https://github.com/dials/dials/pull/1075 e.g. useful title, rebase, decide what this should be doing / good for
• Trap bad cb_op in dials.reindex #1282

Help Wanted:

• Proper detector geometry for NeXus files #206

dxtbx cleanup

Maybe we should do some housekeeping of all format classes :arrow_right: issue (i.e. we should limit classes to ones which end users will use without specialist environment e.g. from dials release)

3. DIALS 3.1 release

• ND is not present
• Release due in ~2 weeks
• Consider slowing down major breaking changes on master
• Currently no major issues tagged with 3.1 release
• Will have a core meeting between now and then
• I23 / edge-of-detector-panel integration fixes from RG
  • Most reflections not integrated on i23 detector #1291
  • Be more permissive in profile fitting #1297

4. NeXus support

• no enthusiasm from people to engage with this

5. Other stuff

• News from CCP4:
  • i2 has a qt5 branch, next release may go that way. This would make life easier for DUI (eg. lattice viewer within DUI)
  • next release may be Python 3
  • DUI needs porting to Python 3
  • DUI :arrow_right: conda-forge - MG volunteers to assist
  • time line approx. 5 months
• DIALS now has a gitter channel at https://gitter.im/dials/community
• GW should probably dig out fp3 - needs effort on adding parallelism - should present what this is
• Some discussion of why we do all the profile modelling in one go?
• Scan varying profile models in there, worked but was issues? Rediscover this.
• TODO dig out the happy / sad face review on how-we-doing-in-dials
• publish these minutes on https://dials.github.io/kb/