component data

[loriab]

• set qcvars/MBResultProp for g/H
• return species data (e/g/H as available) in a new ManyBodyResult field component_data.
  • Could be component_results. But now I'm thinking component_properties that's a Dict[str, AtomicResultProperties] would be good. pretty much the only filled fields would be return_energy, return_gradient, etc. maybe nuclear_repulsion_energy. might entail a schema change if one suddenly wanted to add NMR as a collected property would be the only reason not ANS: component_properties
  • pre- or post-expansion of arrays? right now it's set to pre b/c there's something in psi that expects it, but I'm favoring post. ANS: post-
  • all the array naming is sloppy until field name finalized
• some docstrings
• renamed manybody_v1 to manybody_pydv1.py to emphasize pydantic version not schema version
• renamed expand_gradient/hessian to resize_gradient/hessian, made them reversible, and added docstrings. In future, consider non-contig fragments and removing one of size_dict or slice_dict.