Usage

Command Line Program

The program can be run from terminal, with the command:

firecode myinput.txt -n [custom_title]

A custom name for the run can be optionally provided with the -n flag, otherwise a time stamp will be used to name the output files.

Standalone Optimizer

A standalone optimizer interface is also available:

firecode_opt cation+.xyz anion-.xyz

🔥 firecode_opt [-h] [-i] [-t TEMPERATURE] [-c CALCULATOR] [-m METHOD] [-s SOLVENT] [-o] [-f] [--ts] [--irc] [--cfile CFILE] [-n] [--debug]
                filenames [filenames ...]

    positional arguments:
    filenames             Input filename(s), in .xyz format

    options:
    -h, --help            show this help message and exit
    -i, --interactive     Set options interactively.
    -t TEMPERATURE, --temperature TEMPERATURE
                            Temperature, in degrees Celsius.
    -c CALCULATOR, --calculator CALCULATOR
                            Calculator (default UMA).
    -m METHOD, --method METHOD
                            Method (default OMOL for UMA).
    -s SOLVENT, --solvent SOLVENT
                            Solvent (default ch2cl2).
    -o, --opt             Optimize the geometry.
    -f, --freq            Perform vibrational analysis.
    --ts, --saddle        Optimize to a TS.
    --irc                 Run an IRC calculation.
    --cfile CFILE         Uses a constraint file.
    -n, --newfile         Write optimized structure to a new file (*_opt.xyz).
    --debug               Does not delete optimization data.

Options can be specified via both command line arguments or InquirerPy command line prompts ([-i, --interactive] flag). The charge of the molecule, by default, will be read from the filename if - or + are present.