pmutt.io.omkm.write_thermo_yaml

pmutt.io.omkm.write_thermo_yaml(phases=None, species=None, reactions=None, lateral_interactions=None, units=None, filename=None, T=300.0, P=1.0, newline='\n', ads_act_method='get_H_act', use_motz_wise='False', yaml_options={'default_flow_style': None, 'indent': 2, 'sort_keys': False, 'width': 79})

Writes the units, phases, species, lateral interactions, reactions and additional options in the CTI format for OpenMKM

Parameters:

  • phases (list of Phase objects) – Phases to write in YAML file. The species should already be assigned.

  • species (list of Nasa, Nasa9 or Shomate) – Species to write in YAML file.

  • reactions (list of SurfaceReaction) – Reactions to write in YAML file.

  • lateral_interactions (list of PiecewiseCovEffect objects, optional) – Lateral interactions to include in YAML file. Default is None.

  • units (dict or Unit object, optional) – Units to write file. If a dict is inputted, the key is the quantity and the value is the unit. If not specified, uses the default units of Unit.

  • filename (str, optional) – Filename for the input.yaml file. If not specified, returns file as str.

  • T (float, optional) – Temperature in K. Default is 300 K.

  • P (float, optional) – Pressure in atm. Default is 1 atm.

  • newline (str, optional) – Type of newline to use. Default is Linux newline (’n’)

  • ads_act_method (str, optional) – Activation method to use for adsorption reactions. Accepted options include ‘get_H_act’ and ‘get_G_act’. Default is ‘get_H_act’.

Returns:

lines_out – If filename is None, CTI file is returned.

Return type:

str