Add new properties for conformers #2577
Description
Right now, there's RMSD (calculated on-the-fly) and energies. It would be useful to have a few additional conformer properties:
- type (e.g., geometry optimization vs. transition state, conformers, dynamics, etc.)
- per-frame "sets" (probably best stored internally as a matrix)
- forces
- velocities
- temperature
- orbital coefficients
- bonds & bond orders (e.g. for reactions)