intermol.convert module

intermol.convert.find_match(key, dictionary, unit)

Helper function for summarize_energy_results.

intermol.convert.get_diff(e_in, e_out)

Returns difference in potential energy.

Parameters:

• - dictionary of energy groups from input file (e_in) –
• - dictionary of energy groups from output file (e_out) –

Returns:

potential energy difference in units of the input

intermol.convert.main(args=None)

intermol.convert.parse_args(args)

intermol.convert.summarize_energy_results(energy_input, energy_outputs, input_type, output_types)

Creates a table comparing input and output energy groups.

Args:

energy_input (dict): energy groups from input file energy_output(list): containing dictionary of energy groups or -1 for

each output file

input_type (str): input engine output_types (list): containing output formats

Returns:

out (list of strings): which forms a summary table using “

”.join(out)