GitHub - bwang2453/nwchem

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Name		Name	Last commit message	Last commit date
Latest commit History 1 Commits
README		README
csx1_api.py		csx1_api.py
error.c		error.c
error.h		error.h
f2c.c		f2c.c
h2o.db		h2o.db
hdbm.c		hdbm.c
hdbm.h		hdbm.h
ma.c		ma.c
ma.h		ma.h
macdecls.h		macdecls.h
macommon.h		macommon.h
maf.F		maf.F
maf2c.fh		maf2c.fh
mafdecls.fh		mafdecls.fh
makefile.linux		makefile.linux
makefile.mac		makefile.mac
matypes.h		matypes.h
memcpy.h		memcpy.h
misc.h		misc.h
nwchem_wrap.c		nwchem_wrap.c
rtdb.h		rtdb.h
rtdb_seq.c		rtdb_seq.c
rtdbtest.c		rtdbtest.c
scope.h		scope.h
setup.py		setup.py
table.c		table.c
table.h		table.h
test.py		test.py
typesf2c.h		typesf2c.h
write_csx.py		write_csx.py

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This code is meant to faciliate interaction with nwchem runtime database file including pythin bindings.

To build on Mac:
make -f makefile.mac

To build on Linux:
make -f makefile.linux

In both cases python module nwchem will be built automatically but in the local directory.
Other python installation scenarious can be handled by using setup.py file

Python bindings can be tested by running
python test.py

Marat Valiev
Wed Jun  3 18:16:36 PDT 2015