Issues

• revisit task_db and warehouse parameter defaults

  OpenFreeEnergy/openfe#2226 · Filter by author atravitz opened on Oct 1, 2026 · v1.14

• docs: add diagram to Protocols and Execution Model Theory

  OpenFreeEnergy/openfe#2223 · Filter by author atravitz opened on Sep 30, 2026

• ABFE complex leg keeps one GPU context per replica after minimisation, exhausting the card

  OpenFreeEnergy/openfe#2222 · Filter by author eneskelestemur opened on Sep 30, 2026

• testing: add a settings test mixin

  OpenFreeEnergy/openfe#2221 · Filter by author atravitz opened on Sep 30, 2026

• Remove redundant VDW lambda windows in the AHFE protocol

  Task

  OpenFreeEnergy/openfe#2219 · Filter by author IAlibay opened on Sep 28, 2026 · 1.13.0
  

• add task-based execution tutorials

  OpenFreeEnergy/openfe#2215 · Filter by author atravitz opened on Sep 25, 2026 · 1.13.0
  

• task-based execution: add command to increase max_tries

  OpenFreeEnergy/openfe#2214 · Filter by author atravitz opened on Sep 25, 2026 · 1.13.0
  

• Protocol validation errors

  OpenFreeEnergy/openfe#2208 · Filter by author jthorton opened on Sep 23, 2026 · v1.14
  

• docs: link to classes when appropriate

  OpenFreeEnergy/openfe#2207 · Filter by author atravitz opened on Sep 22, 2026
  

• task-based execution: add helper function to update task status

  OpenFreeEnergy/openfe#2206 · Filter by author atravitz opened on Sep 22, 2026 · 1.13.0
  2

  

• speed up openfe status checking

  OpenFreeEnergy/openfe#2205 · Filter by author atravitz opened on Sep 22, 2026 · 1.13.0
  

• build docs with pixi

  Task

  OpenFreeEnergy/openfe#2204 · Filter by author atravitz opened on Sep 22, 2026
  

• Documentation Overhaul

  OpenFreeEnergy/openfe#2203 · Filter by author atravitz opened on Sep 22, 2026

• Solvent leg fails with "cutoff distance cannot be greater than half the periodic box size" and SimulationNaNError when using box_shape="dodecahedron" with `solvent_padding=1.2 nm

  OpenFreeEnergy/openfe#2200 · Filter by author MartinFuentetaja opened on Sep 21, 2026
  

• Boresch restraint search crashes on ligands with three or more fused aromatic rings (get_aromatic_rings: list.remove(x): x not in list)

  OpenFreeEnergy/openfe#2199 · Filter by author eneskelestemur opened on Sep 19, 2026
  1

  

• Add docs for accessing protocol results

  OpenFreeEnergy/openfe#2198 · Filter by author jthorton opened on Sep 18, 2026
  

• rename orchestration fixture names for clarity

  OpenFreeEnergy/openfe#2195 · Filter by author atravitz opened on Sep 17, 2026 · 1.13.0
  

• GPU test not picking up OE license

  OpenFreeEnergy/openfe#2194 · Filter by author atravitz opened on Sep 17, 2026
  

• Test on openmm-8.6

  OpenFreeEnergy/openfe#2193 · Filter by author atravitz opened on Sep 16, 2026
  1

  

• user testing task-based execution

  OpenFreeEnergy/openfe#2192 · Filter by author atravitz opened on Sep 16, 2026 · 1.13.0
  5

  

• Structural analysis for ABFEs

  OpenFreeEnergy/openfe#2191 · Filter by author IAlibay opened on Sep 16, 2026 · 1.13.0
  

• add n_repeats option to task-based setup

  OpenFreeEnergy/openfe#2190 · Filter by author atravitz opened on Sep 15, 2026 · v1.14
  2

  

• Retrieve MBAR errors, MBAR overlapping matrix and forward-backward analysis values after RBFE runs

  OpenFreeEnergy/openfe#2187 · Filter by author MoiCatPigeon opened on Sep 14, 2026
  1

  

• Issues with how net charge varies with lambda: non-zero partial charges outside of end states.

  OpenFreeEnergy/openfe#2181 · Filter by author IAlibay opened on Sep 6, 2026
  

• Document issues with process limits

  OpenFreeEnergy/openfe#2179 · Filter by author IAlibay opened on Sep 1, 2026