...
Library components and entry points can be placed in openff.benchmark.geometry_optimizationsoptimization.
openff-cli
Could introduce an entrypoint in this package for distribution. (optional, and for later)
...
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.
Analysis and report generation
Outputs produced in Energy minimization with Psi4 (QM), OpenMM (MM) should be directly consumable via an entry-point in openff.benchmark.geometry_optimization. We need the following included for each ID from Identifier assignment:
Relative energies (
E_MM - E_QM)Geometry comparison (RMSD or TFD, MM vs. QM)
Existing implementations should be drawn from benchmarkff. Where implementations are dependent on OpenEye Toolkit, alternatives must be put in place.