I’m trying to interface with the psi4 API in a library fashion. All examples always specify a full geometry input file as input, which is then parsed by psi4. Is there any possibility to actually interface with actual binary data in the code?
The closest I found was:
from psi4.driver.qcdb.molparse import from_arrays
p4_mol = from_arrays(geom=coordinates, elem=elements, units="Angstrom", fix_symmetry=None)
but this only returns some dictionary and not an actual Molecule object. Do I have to write the intermediate string representation and parse it before instantiating a molecule?