Page Comparison

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Molecules that fail this step should be noted and left out of the energy minimization submission. We would like identifiers. We still want these in the coverage report that consumes the output of this step.

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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, minus QCFractal execution if possible

   • components shared with (2)

   • GeomeTRIC->QCEngine->Psi4/OpenMM

   • output still usable for reporting

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