Issues

• add exit codes to openfe run_task

  OpenFreeEnergy/openfe#2254 · Filter by author atravitz opened on Oct 7, 2026
  

• openfe status command reports more "in progress" tasks than I have tasks being executed

  execution
  OpenFreeEnergy/openfe#2252 · Filter by author IAlibay opened on Oct 6, 2026

• add small example alchemical network (mcl1?) to openfe fetch

  OpenFreeEnergy/openfe#2250 · Filter by author atravitz opened on Oct 6, 2026

• Remove support for legacy SepTop & AHFE settings

  OpenFreeEnergy/openfe#2247 · Filter by author IAlibay opened on Oct 6, 2026

• Task-based execution generates over 1500 task files for a network with only ~ 80 ligands.

  execution
  OpenFreeEnergy/openfe#2246 · Filter by author IAlibay opened on Oct 5, 2026
  1

• feat / enh: progress bar for setup-task-campaign

  execution
  OpenFreeEnergy/openfe#2245 · Filter by author IAlibay opened on Oct 5, 2026 · v1.14

• feat: add exists_okay option to setup_task_campaign

  execution
  OpenFreeEnergy/openfe#2244 · Filter by author atravitz opened on Oct 5, 2026
  1

• Enable structural analysis for vacuum legs in AHFE transformations

  OpenFreeEnergy/openfe#2239 · Filter by author IAlibay opened on Oct 5, 2026

• docs: update suggested slurm call to exit when all tasks are completed

  execution
  OpenFreeEnergy/openfe#2232 · Filter by author atravitz opened on Oct 2, 2026 · 1.13.0

• docs: clarify options and best practices defining number of repeats

  execution
  OpenFreeEnergy/openfe#2231 · Filter by author atravitz opened on Oct 2, 2026

• docs: rewrite Protocols and the Execution Model Theory user guide

  execution
  OpenFreeEnergy/openfe#2230 · Filter by author atravitz opened on Oct 2, 2026

• revisit task_db and warehouse parameter defaults

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

• docs: add diagram to Protocols and Execution Model Theory

  execution
  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

• 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

  execution
  OpenFreeEnergy/openfe#2206 · Filter by author atravitz opened on Sep 22, 2026 · v1.14
  2

  

• speed up openfe status checking

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

• 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
  

• GPU test not picking up OE license

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