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.

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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

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