search

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
11 stars 2 forks source link

Workflow Component : Energy minimization with Psi4 (QM), OpenMM (MM) #12

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

Proposing a three-pronged approach:

  1. High-throughput (primary)

    • QCSubmit->QCFractal(->QCEngine->GeomeTRIC->QCEngine->Psi4/OpenMM)
    • output extraction executable at any time for pulling available data
    • need error cycling process

  2. High-throughput debug approach (secondary)

    • Trevor's local optimization executor
      • add this to QCSubmit; generally usable for OpenFF QCArchive users in debugging
    • components shared with (3)
    • GeomeTRIC->QCEngine->Psi4/OpenMM
    • output still usable for reporting

  3. Fully-local execution (alternative)

    • Like Horton's local TorsionDrive script
    • components shared with (2)
    • GeomeTRIC->QCEngine->Psi4/OpenMM
    • output still usable for reporting

In principle, (2) and (3) could be served via the same entrypoint. (1) would make use of QCFractal with a persistent server to handle most of the compute orchestration.

These approaches should be given entry-points in openff.benchmark.geometry_optimization.

Once errors fail to clear in (1) and cannot be cleared in (2) or (3), these should be noted as failures in a way consumable by Analysis and report generation #13.

dotsdl commented 3 years ago

The tail end of this must export the same kind of flat files from each prong. See #13 for the kinds if inputs needed there.

dotsdl commented 3 years ago

Subfolders for each compute spec; identically-named files inside corresponding to the IDs.

dotsdl commented 3 years ago

Can use SDF compute tags for method, basis, program, provenance (e.g. workflow version (openff-benchmark)).