orca_parser

This module parses the xyz coordinates as well as the second derivative matrix out of a orca.property.txt file

orca_parser.numerate_strings(string_list) → list

For a given list of string enumerates all the strings based on occurence

orca_parser.parse_cartesian_force_constants(inputfile, n_atoms) → array

Parses the second derivative matrix out of the orca.property.txt file

orca_parser.parse_xyz_from_inputfile(inputfile) → Molecule

Parses the xyz coordinates out of the orca.property.txt file