molpro_parser

This module parses the molpro output file given as calculation.out

molpro_parser.can_be_float(string) → bool

checks if a string can be turned into a float or not

molpro_parser.numerate_strings(string_list)

Enumerates all strings in a list based on occurence

Attributes:

a list of strings representing atom symbols [“H”,”O”,”H”]

Return:

Enumerated list based on occurence

molpro_parser.parse_Cartesian_F_Matrix_from_start_of_matrix(file) → array

Parses the second derivative matrix from the molpro.out file

Attributes:

file:

a molpro.out file as an inputfile

molpro_parser.parse_xyz_from_inputfile(inputfile)

Parses the xyz coordinates form a molpro.out file

Attributes:

inputfile:

a molpro.out file as an input

Returns:

a object of the molecule class