usage: printAtomInfo.py [-h] [-o OUTFILE] [-t TARGETS]
[-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
[-ls] [-i INFO] [-csv [{comma,semicolon,tab,space}]]
[input file [input file ...]]
print information about atoms in Gaussian, ORCA, or Psi4 output files
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
-t TARGETS, --targets TARGETS
print info from target atoms
-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
-ls, --list list info categories and exit
-i INFO, --info INFO information to print
Default is all info
-csv [{comma,semicolon,tab,space}], --csv-format [{comma,semicolon,tab,space}]
print info in CSV format with the specified separator
Default: do not print in CSV format