intermol.convert module¶
- intermol.convert.find_match(key, dictionary, unit)[source]¶
Helper function for summarize_energy_results.
- intermol.convert.get_diff(e_in, e_out)[source]¶
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.summarize_energy_results(energy_input, energy_outputs, input_type, output_types)[source]¶
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 fileinput_type (str): input engine output_types (list): containing output formats
- Returns:
- out (list of strings): which forms a summary table using “
”.join(out)