usage: symmetrize.py [-h] [-o OUTFILE]
[-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
[-t TOLERANCE] [-a ROTATION_TOLERANCE] [-n MAX_N] [-e]
[input file [input file ...]]
print point group
positional arguments:
input file a coordinate file
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
Default: stdout
-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
file format of input - xyz is assumed if input is stdin
-t TOLERANCE, --tolerance TOLERANCE
tolerance for determining if a symmetry element is valid
for the input structure(s)
Default: 0.1
-a ROTATION_TOLERANCE, --axis-tolerance ROTATION_TOLERANCE
tolerance for determining if two axes are coincident or orthogonal
Default: 0.01
-n MAX_N, --max-n MAX_N
max. order for proper rotation axes (improper rotations can be 2x this)
Default: 6
-e, --report-error print all symmetry elements