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HPC Infrastructure Mega-Issue

Status: Open.

#21 In emdgroup/mdfactory;

· maxscheurer opened on Jun 11, 2026

Extract BaseSlurmConfig to unify SLURM resource config across submitit and Parsl backends

enhancementNew feature or requestNew feature or request

Status: Open.

#20 In emdgroup/mdfactory;

· gregorweiss opened on Jun 11, 2026

Refactor subprocess calls to use run_command utility

Status: Open.

#19 In emdgroup/mdfactory;

· gregorweiss opened on Jun 10, 2026

docs: add documentation for Parsl workflow manager integration

Status: Open.

#18 In emdgroup/mdfactory;

· maxscheurer opened on Jun 8, 2026

Investigate Parsl as Python-native workflow manager for build/simulate orchestration

enhancementNew feature or requestNew feature or request

Status: Open.

#16 In emdgroup/mdfactory;

· maxscheurer opened on Jun 3, 2026

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

Status: Open.

#14 In emdgroup/mdfactory;

· MSiggel opened on May 31, 2026

Add proteinbox simulation type with pdb2gmx backend

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#13 In emdgroup/mdfactory;

· MSiggel opened on May 31, 2026

Implement GPU sharing via NVIDIA MPS for small-system throughput

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#10 In emdgroup/mdfactory;

· gregorweiss opened on May 18, 2026

Implement scalability benchmark sweep

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#9 In emdgroup/mdfactory;

· gregorweiss opened on May 18, 2026

Integrate cluster autodiscovery with SlurmConfig and CLI

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#8 In emdgroup/mdfactory;

· gregorweiss opened on May 18, 2026

Implement SLURM cluster autodiscovery

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#7 In emdgroup/mdfactory;

· gregorweiss opened on May 18, 2026