ChimeraX Developer Meeting

Attendance: Eric, Zach, Tom, Greg, Scooter

January 9, 2023

Agenda

• Replace Chimera Opal web services with ChimeraX REST, Eric.
• Discussion of ChimeraX library (PyPi/Conda) use cases.
• Update prereqs now
• ChimeraX 1.6 roadmap.
• Install Splunk on plato to monitor web services.
• Make Chimera release this year?
  • Eric will see if Opal web services can be migrated to REST.
• Back up the Chimera build machine to a solid state drive, Windows 7?
• Toolshed bundle requirement checking
• Discuss possible OpenMM and VR improvements for Tristan and Altos to pursue
• Arrow graphic for Mac dmg file

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Discussion

• Chimera web services
  • Eric made Chimera MUSCLE service use ChimeraX REST.
  • Did not work on session restore of ongoing jobs.
  • Do we need to distinguish Chimera vs ChimeraX web requests. Can add user agent to queries.
  • Not essential that we distinguish requests.
  • Zach will work to allow user agent to be specified in web services client code.

• ChimeraX library use case
  • Decided to allow opening a PDB/mmCIF file and compute hydrogen bonds between two sets of atoms (e.g. ligand and protein).
  • Won't allow image saving in first library release.
  • Will need to decide whether to distribute on PyPi or Conda or both.
  • Fervent discussion on whether to try to exclude the UI code from the wheel.
  • Zach will discuss progress at group meeting on January 18.
  • Library deadline is April 2023.
  • ​Use case slides made by Scooter
  • May need to distribute binary wheels for Python 3.7 - 3.11.
  • Greg will look at using Python 3 ABI to cover all recent python 3 versions.

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Action Items

• Present github continuous integration tutorial. Zach
• Beta releases on Toolshed - make ticket for this. Greg