This PR updates the return value of the result collection to_records function to also include a corresponding molecule object which stores relevant conformers.
For basic results collections the molecule contains just the conformer of the original molecule, for optimizations it contains the conformer of the final molecule, and for torsion drives it contains the final conformer of each grid angle (i.e. n_conformers == n_grid_points) in addition to a grid_ids entry in the properties dictionary which also stores which grid angle / id each conformer corresponds to.
The functionality is built of the cached helper methods introduced in #113.
codecov[bot]
commented
3 years ago
Description
This PR updates the return value of the result collection
to_recordsfunction to also include a corresponding molecule object which stores relevant conformers.For basic results collections the molecule contains just the conformer of the original molecule, for optimizations it contains the conformer of the final molecule, and for torsion drives it contains the final conformer of each grid angle (i.e.
n_conformers == n_grid_points) in addition to agrid_idsentry in the properties dictionary which also stores which grid angle / id each conformer corresponds to.The functionality is built of the cached helper methods introduced in #113.
Status