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openforcefield / openff-gopt

molecular optimization executors for benchmarking, bespoke fitting, and more
MIT License
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Port `openff-benchmark torsiondrive execute-single` to `openff-gopt torsiondrive execute` #2

Open dotsdl opened 3 years ago

dotsdl commented 3 years ago

We want to migrate the torsiondrive executor functionality from openff-benchmark to this package.

We would like the following API initially:

  1. A single function that can be called, e.g. openff.gopt.torsiondrive.execute on an OpenFF Molecule.
  2. A CLI entry point that can be called, e.g. openff-gopt torsiondrive execute on an input file that can be parsed into an OpenFF Molecule.

It should be possible to specify program, method, and basis for execution, along with parameters of interest for the optimization and SCF convergence. It should also take a dihedral to drive (or if not specified, drive all rotatable dihedrals).

dotsdl commented 3 years ago

From benchmarks development call:

  1. Be able to add seed conformers for multiple starting points.
  2. Would be nice to be able to supply a SMARTS string to specify the dihedral.
  3. Need to be able specify spacing of torsion grid, any other torsiondrive params.