CLI application utilizing the unifac crate.

Setup

unifac crate is used as local dependency. Therefore, both projects are assumed to be located in the same parent directory. Crate is referenced with ../unifac. Installation is done via cargo install --path <PATH TO CRATE>

Usage (PoC)

Program takes a YAML file as its input. YAML structure is excected as:

temperature: 298 # temperature in Kelvin
substances: # array
  ethanole: # substance name (used only in the result for readability)
    fraction: 0.5 # fraction of substance in mixture
    groups: # array of functional groups in current substance
      - "1:1" # formatted as "<GROUP ID>:<COUNT OF GROUP IN SUBSTANCE>"
      - "2:1"
      - "14:1"
  benzene:
    fraction: 0.5
    groups:
      - "9:6"

For group IDs, see used data source. The program itself can be called using: unifac-cli [OPTIONS] <YAML-FILE> The output will be printed to stdout, unless a output file is set with -o. For more help on these options use --help.