qp.manager.create

Manager for submitting DFT single point calcultions.

Functions

compress_sequence	Condense a list of atom indices into range notation for TeraChem constraints.
create_jobs	Generate QM job input files for all extracted clusters.
find_heavy	Find heavy (non-hydrogen) atom indices for geometry optimization constraints.
get_charge	Extract total charge and extra spin from charge.csv and spin.csv.
get_electronic	Retrieve oxidation state and spin multiplicity from the input CSV.
ligand_in_spheres	Check whether a ligand is present in any of the sphere PDB files.
residue_exists	Check whether a specific residue exists in a PDB file.