extract_calc_data

despasito.input_output.read_input.extract_calc_data

extract_calc_data(input_fname, path='.', **thermo_dict)[source]

Parse dictionary from input file in JSON format into a dictionary.

Resulting dictionaries are used for creating the equation of state object, and for passing instructions for thermodynamic calculations.

Parameters:

  • input_fname (str) – The file name of a file in JSON format in the current directory containing (1) the paths to equation of state parameters, (2) calculation_types and inputs for thermodynamic calculations (e.g. density options for pressure_vs_volume_arrays()).

  • path (str, Optional, default=”.”) – Path to input_fname

  • thermo_dict – Additional keyword arguments

Returns:

  • eos_dict (dict) – Dictionary of keyword arguments representing bead definitions and parameters used to later initialize Eos object. despasito.equations_of_state.initiate_eos()

  • thermo_dict (dict) – Dictionary of keyword arguments for thermodynamic calculations or parameter fitting. despasito.thermodynamics.thermo()

  • output_file (str) – Output from calculation. Default is None, but an alternative can be defined as output_file keyword argument.