CrystalFp Wiki

Driver program command line options

At a minimum the program requires a POSCAR file containing the structures. To use energy related functionality, a file containing energies (one floating point value per line in the same order as the structures in the POSCAR file) is required.

Usage:
    CrystalFp [options] POSCAR [ENERGIES]

-t  --elements
        List of chemical elements

-r  --threshold-from-min
        Threshold from minimum energy

-e  --energy-threshold
        Energy threshold

-?  -h  --help
        This help

-es  --max-step  --end-step
        Last step to load (default: all)

-ss  --start-step
        First step to load (default: first)

-c  --cutoff-distance
        Fingerprint forced cutoff distance

-lfp  --load-fp
        Load fingerprints from file

-sfp  --save-fp
        Save fingerprints to file (incrementally)

-f  --fingerprint-method
        Compute fingerprints using the given method

-b  --bin-size
        Bin size for the pseudo-diffraction methods

-p  --peak-size
        Peak smearing size

-fo  --fld-fingerprints
        Output fingerprints in FLD AVS format

-d  --distance-method
        Compute distances using the given method

-do  --fld-distances
        Output distance matrix in FLD AVS format

-sd  --sorted-distances
        Output distances in increasing order

-v  --verbose
        Verbose level (if no argument, default to 1)

-x  --force-dim
        Force the total length of the fingerprint

--summary
        Output a summary file to be used by another program

--grouping-method
        Grouping method

-g  --grouping-threshold
        Grouping max distance threshold

-k  --k
        K value needed by some grouping algorithm

-a  --analysis
        Create a chart for the given analysis method

-af  --analysis-file
        File output for analysis

-ap  --analysis-params
        Comma separated values for analysis params

-rd  --remove-dupl
        Remove duplicates substituting a representative structure