Critical

Critical properties writer module for Clapeyron.jl.

write_critical(path: Path, batch_name: str, molecules_names: List[str], property_estimator: List = []) → None[source]

Create the DataFrame with the critical properties for Clapeyron.jl.

Uses the estimated critical properties from any property estimator of ugropy.

Parameters:

  • path (pathlib.Path, optional) – Path to the directory to store de .csv files, by default “./database”.

  • batch_name (str, optional) – Name of the writing batch. For example, if you name the batch with “batch1”, the output of the UNIFAC groups will be: “batch1_ogUNIFAC_groups.csv”. With the default value will be “ogUNIFAC_groups.csv”, by default “”.

  • molecules_names (List[str]) – List of names for each chemical to write in the .csv files.

  • property_estimator (List, optional) – List of JobackFragmentationResult or AGaniFragmentationResult, by default [].