All pull requests

Pull requests

• [DNM] add gufe typing

  #2318·atravitz opened Oct 28, 2026Contributor·11 tasks·

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  1

• Grammar fixes in AI policy

  #2317·mattwthompson opened Oct 28, 2026Contributor·4 of 11 tasks·

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  1

  1

• try furo theme for docs

  #2312·atravitz opened Oct 27, 2026Contributor·5 of 11 tasks·

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  1

• [WIP] Fixing analysis for SAMS

  #2311·IAlibay opened Oct 27, 2026Member·4 of 11 tasks·

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  2

  

• Add simulation health user guide

  #2310·hannahbaumann opened Oct 27, 2026Contributor·11 tasks·

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• Update showcase assets

  #2307·hannahbaumann opened Oct 26, 2026Contributor·2 of 11 tasks·

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• fix: worker should mark task as failed if job is killed

  bug
  #2303·atravitz opened Oct 23, 2026Contributor·11 tasks·

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  · 1.13.1
  

• [DNM] conda cron: try download test data up-front

  #2302·atravitz opened Oct 23, 2026Contributor·1 of 11 tasks·

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  · v1.14
  1

• fix warehouse test data

  #2299·atravitz opened Oct 22, 2026Contributor·8 of 12 tasks·

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  · 1.13.1
  2

  

• docs: add sphinx llm.txt plugin

  #2297·atravitz opened Oct 22, 2026Contributor·11 tasks·

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  1

  

• Add input preparation page

  #2292·hannahbaumann opened Oct 21, 2026Contributor·4 of 11 tasks·

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  49

  

• WIP: add pre-release docker and apptainer testing

  #2267·atravitz opened Oct 15, 2026Contributor·11 tasks·

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  · 1.13.1
  1

• execution: add task_types

  #2265·atravitz opened Oct 14, 2026Contributor·11 tasks·

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  · v1.14
  

• [DNM] Testing out a charge preserving lambda schedule

  #2260·hannahbaumann opened Oct 12, 2026Contributor·9 tasks·

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  1

  

• Adapt SepTop and ABFE analysis for new fragment based alignment

  #2257·hannahbaumann opened Oct 8, 2026Contributor·4 of 9 tasks·

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  15

  

• maint: updates for click deprecation warnings

  #2251·atravitz opened Oct 6, 2026Contributor·11 tasks·

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• Improve position warning context

  #2188·giovanni-br opened Sep 15, 2026·5 of 8 tasks·

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  1

  4

  

• [DNM] SepTop dihedral restraints plus solvent Boresch restraints

  #2186·hannahbaumann opened Sep 11, 2026Contributor·8 tasks·

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• Test on openmm-8.5

  #2183·jthorton opened Sep 7, 2026Collaborator·4 of 8 tasks·

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  · v1.14
  6

  

• [WIP] Fixes to net charge correction in the hybrid topology scheme

  #2182·IAlibay opened Sep 7, 2026Member·2 of 8 tasks·

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  4

  

• [WIP] Prototype trailblazing equilibration unit

  #2176·jthorton opened Aug 28, 2026Collaborator·8 tasks·

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  2

• Non-deterministic charge validation

  #2132·jthorton opened Aug 11, 2026Collaborator·4 of 8 tasks·

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  · v1.14
  1

  35

• Add HIP support

  #2127·IAlibay opened Aug 6, 2026Member·1 of 8 tasks·

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  1

  

• gufe type checking

  #2126·atravitz opened Aug 6, 2026Contributor·8 tasks·

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  · v1.14
  2

  

• Multi-leg HybridTop Protocols

  #2093·IAlibay opened Jul 24, 2026Member·1 of 8 tasks·

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  · v1.14
  4