Lori A. Burns
Lori A. Burns
**Describe the bug** A clear and concise description of what the bug is. General fyi that recursive clones not succeeding. I only noticed because `conda-build` does recursive clone by default....
No decision necessary for dipole because all 3 elements are unique, but for quadrupoles and higher one has to choose compact storage and defined order (e.g., xx, xy, xz, yy,...
## Description In response to the discussion at #68 on maintainability, synchronization, accuracy, and community involvement, this is the initial commit refactoring schema storage here at QCSchema as autogenerated output...
## Description Sound the waters to convert the hand-edited QCSchema in python module format into a collection of raw JSON schema autogenerated by Pydantic from QCElemental models (that get tested)....
## Description propose data structures for conveying a harmonic vibrational analysis - [x] based upon https://github.com/psi4/psi4/blob/master/psi4/driver/qcdb/vib.py#L331-L359 . notable change is no complex frequencies to humor json. - [x] there's some...
You may want to create a list of reserved fields for likely expansion and to prevent ppl from trying to be clever by claiming `multiplicity` with definition `2S` b/c that’s...
If the rules are: * order of atoms in topology schema is absolute and may not be reshuffled and * lists are inherently ordered then array fields like "masses" are...
This is a continuation from a split on #44 Without undermining the agreed-upon Cartesian exchange format for Mols, there are other input formats and other non-QM molecule domains out there....
posting for @andysim Instead of providing the units, it may make sense to provide conversion factors to atomic units because they can vary fairly significantly between packages. Providing an `input_units_to_au`...
## Description The common thread of this PR is be more explicit in what calculations Psi4 can do and conveying that to the user at runtime and through the docs....