All pull requests

Pull requests

• add links for task based execution tutorials

  #2218·atravitz opened Sep 25, 2026Contributor·

  ·

  · 1.13.0

• Return self in model_validator for BoreschRestraintSettings

  #2217·IAlibay opened Sep 25, 2026Member·

  ·
  1

  1

• Add new troubleshooting guide

  #2213·jthorton opened Sep 25, 2026Collaborator·

  ·
  1

  11

• task-based execution user guide edits

  #2211·atravitz opened Sep 24, 2026Contributor·

  ·

  · 1.13.0
  

• Improve position warning context

  #2188·giovanni-br opened Sep 15, 2026·

  ·
  1

  4

  

• [DNM] SepTop dihedral restraints plus solvent Boresch restraints

  #2186·hannahbaumann opened Sep 11, 2026Contributor·

  ·
  

• Test on openmm-8.5

  #2183·jthorton opened Sep 7, 2026Collaborator·

  ·

  · v1.14
  6

  

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

  #2182·IAlibay opened Sep 7, 2026Member·

  ·
  3

  

• [WIP] Prototype trailblazing equilibration unit

  #2176·jthorton opened Aug 28, 2026Collaborator·

  ·
  2

• Non-deterministic charge validation

  #2132·jthorton opened Aug 11, 2026Collaborator·

  ·

  · v1.14
  1

  34

• Add HIP support

  #2127·IAlibay opened Aug 6, 2026Member·

  ·
  1

  

• gufe type checking

  #2126·atravitz opened Aug 6, 2026Contributor·

  ·

  · v1.14
  2

  

• Epic: execution improvements

  #2113·atravitz opened Jul 30, 2026Contributor·

  ·

  · 1.13.0
  3

  

• Multi-leg HybridTop Protocols

  #2093·IAlibay opened Jul 24, 2026Member·

  ·

  · v1.14
  4

  

• exorcist developer-facing docs

  #2076·atravitz opened Jul 14, 2026Contributor·

  ·

  · v1.14
  1

  17

  

• [WIP] SepTop Boresch solvent prototype

  #2028·hannahbaumann opened Jun 19, 2026Contributor·

  ·
  2

  

• Adding net charge support for ABFEs

  #2022·IAlibay opened Jun 17, 2026Member·

  ·
  1

  4

  

• Support SmallMoleculeComponents as host in ABFE Protocol

  #2020·IAlibay opened Jun 17, 2026Member·

  ·

  · v1.14
  1

  3

  

• Net charge abfe -fix alchemical ion selection heuristic

  #1992·aqemia-benedict-tan opened Jun 11, 2026Contributor·

  ·

• warehouse: developer docs

  #1988·atravitz opened Jun 5, 2026Contributor·

  ·

  · v1.14
  1

  16

  

• ci: run slow tests separately

  #1827·atravitz opened Feb 4, 2026Contributor·

  ·
  3

• add optional deps handling and testing

  #1826·atravitz opened Feb 4, 2026Contributor·

  ·
  2

  

• [WIP] address warnings in test suite

  #1816·atravitz opened Jan 29, 2026Contributor·

  ·
  2

• [WIP] CLI: refactor to use QuickrunResult dataclass

  #1789·atravitz opened Jan 14, 2026Contributor·

  ·
  2

  

• [WIP] Net charge support in ABFEs

  #1614·IAlibay opened Oct 23, 2025Member·

  ·
  1

  8