How are you importing nwchem in python in the source code?

96 views
Skip to first unread message

Elious

unread,
Nov 10, 2020, 8:19:35 AM11/10/20
to NWChem Forum

Hi,

The /contrib/python directory in source code contains a file named nwgeom.py. In this file you are importing nwchem as : from nwchem import * . But there is no such file as nwchem.py in that directory. Can you tell me how the nwchem gets imported here?

Thanks and regards,
Elious

Edoardo Aprà

unread,
Nov 10, 2020, 1:44:46 PM11/10/20
to NWChem Forum
Have a look at the README file in the same contrib/python directory.
You cannot use directly nwgeom.py from python, but from the NWChem input files, as in the nh3.nw example, instead.

cd $NWCHEM_TOP/contrib/python
PYTHONPATH=`pwd` ../../bin/LINUX64/nwchem n3h.nw
Reply all
Reply to author
Forward
0 new messages