writeout_thermo_dict

despasito.input_output.write_output.writeout_thermo_dict

writeout_thermo_dict(output_dict, calctype, output_file='thermo_output.txt')[source]

Write out result of thermodynamic calculation.

This file is automatically saved for a thermodynamic calculation (not parameter fitting) using the default output_file name. Import dictionary of both input and output data to produce a file. A line in the top clarifies the calculation type done. Each system input and output properties (e.g. T, P, etc.) are expressed as a columns.

Parameters:

output_dict (dict) – Dictionary of given and calculated information from thermodynamic module
calculation_type (str) – Thermodynamic calculation type used
output_file (str, Optional, default=”thermo_output.txt”) – Name of output file