check_chemistry_file

By Pierre Beaujean (pierre.beaujean@unamur.be).

Version 0.1 (Development).

Synopsis

check_chemistry_file - checks whether qcip_tools identify a given file. If so, it can also check if it have a given property.

usage: check_chemistry_file [-h] [-v] [-p PROPERTY] [-T] [infile]

Positional arguments:

infile

file to check

Optional arguments:

-h, --help

show this help message and exit

-v, --version

show program’s version number and exit

-p, --property

List of atoms

-T, --not-trust-extension

Do not trust extension of the file (slower)

More information

Prints 1 if it is the case, 0 if not.

Note

Having this property does not mean that the property in question is indeed available in this given file, just that it could present this property.