Hi all,
I've created a few tweaks and some python scripts that allow nwchem's functionality to be used from a normal python session. The patch is explained at:
[1] (apologies for shamelessly copying the nwchem wiki design from gumax)
As you can see from the compilation instructions, there are 2 minor annoyances
- It's not possible to consistently specify the -fPIC flag required for Linux64 (so I have to wrap ifortran / icc)
- although libnwchem.F and its make target are essentially copies of nwchem.F and its target, I get an error related to dependencies for this file. I can solve it by manually copying cfileprefix.fh as explained on the page, but there should be a better way...
libnwchem.F(11): #error: can't find include file: cfileprefix.fh
--David M. Rogers Oct 22nd 6:43 am Local Time
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