autofragment.io.readers.qc_inputs

Quantum chemistry program input file parsers.

This module provides readers for various QC program input formats: - GAMESS (.inp) - Psi4 (.dat, .py) - Q-Chem (.in) - ORCA (.inp) - NWChem (.nw)

Functions

read_gamess_input(filepath)	Read GAMESS input file (.inp).
read_nwchem_input(filepath)	Read NWChem input file.
read_orca_input(filepath)	Read ORCA input file.
read_psi4_input(filepath)	Read Psi4 input file.
read_qchem_input(filepath)	Read Q-Chem input file.