Workflows: MLP (MACE) and GROMACS as workflow steps

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Assessment

Difficulty
5/5
Estimated time
Over a week
Newbie friendliness
15/100
Issue type
Feature
Clarity
Mostly clear
Activity status
Active
Domain
backend

Research direction

Start from WorkflowSteps::codes(), which lists the existing step types, and from how kGeometryLink passes structures between steps. The work needs design decisions first: how MLP (MACE) and GROMACS fit as step types, and how a GROMACS link would select trajectory frames. Done means both codes can be added as steps, geometry links work into and out of them, and the frame-selection link works, which the maintainers should confirm before implementation.

Written by the indexing model from the issue text.

Description

enhancement

A workflow can chain xTB, CREST, Vina, ORCA, ECCE-QM, Gaussian 16, CP2K, Quantum ESPRESSO, NWChem and MOPAC (WorkflowSteps::codes()). Two codes that are natural ends of a coupled study cannot be a step:

  • MLP (MACE). The MLP help page describes MACE energies as for screening, not for reporting. The step that follows a screen is a refinement, so a MACE step would most often feed QE or CP2K (for example, relax many candidate structures with MACE, then refine the lowest few in QE or CP2K). Today that hand-off is manual: a new calculation from each structure.
  • GROMACS. Hand-offs in both directions: QM-derived charges or a QM-optimised structure into an MD run, and MD snapshots into QM single points or spectra.

Wanted: both codes as workflow step types, with the geometry link (kGeometryLink) working into and out of them; for GROMACS, a link that passes selected frames of a trajectory to the next step. Recipes such as "MACE screen, then QE refinement of the lowest N" would follow.

Found while planning the ECCE by Example manual, whose chapters show coupled computations; until this lands they describe these two hand-offs as manual steps.

Dominant language
C
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10
Forks
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