Issues

• Large-system mixedbox builds fail: OpenMM Particle coordinate is NaN during compress_box

  emdgroup/mdfactory#58 · Filter by author gregorweiss opened on Sep 30, 2026

• lnp systems cannot produce build metadata or run any analysis/artifacts

  emdgroup/mdfactory#57 · Filter by author MSiggel opened on Sep 12, 2026

• fix: force-include of run_schedules/gromacs causes duplicate-file wheel build failure

  bug
  emdgroup/mdfactory#55 · Filter by author maxscheurer opened on Sep 11, 2026
  1

• feat: simulation search & tagging for large-scale campaigns

  enhancement
  emdgroup/mdfactory#23 · Filter by author maxscheurer opened on Jun 22, 2026
  2

• fix: robust worker_init detection for Parsl — support production pixi/conda/venv environments

  emdgroup/mdfactory#22 · Filter by author maxscheurer opened on Jun 16, 2026
  1

  

• HPC Infrastructure Mega-Issue

  emdgroup/mdfactory#21 · Filter by author maxscheurer opened on Jun 11, 2026
  

• Refactor subprocess calls to use run_command utility

  emdgroup/mdfactory#19 · Filter by author gregorweiss opened on Jun 10, 2026
  

• docs: add documentation for Parsl workflow manager integration

  emdgroup/mdfactory#18 · Filter by author maxscheurer opened on Jun 8, 2026

• Support non-rectangular box shapes (dodecahedron) for mixedbox to reduce solvent volume

  emdgroup/mdfactory#14 · Filter by author MSiggel opened on May 31, 2026

• Add proteinbox simulation type with pdb2gmx backend

  enhancement
  Feature

  emdgroup/mdfactory#13 · Filter by author MSiggel opened on May 31, 2026
  1

  

• Implement GPU sharing via NVIDIA MPS for small-system throughput

  enhancement
  Feature

  emdgroup/mdfactory#10 · Filter by author gregorweiss opened on May 18, 2026
  1

  

• Implement scalability benchmark sweep

  enhancement
  Feature

  emdgroup/mdfactory#9 · Filter by author gregorweiss opened on May 18, 2026