Post date: Oct 22, 2014 9:23:42 AM
It’s a pain to figure out, especially with Python. Get devel packages of everything under the sun.
File src/config/makefile.h has to be patched as follows around line 2533
Then
CORE_LIBS += $(PYTHONHOME)/$(PYTHONCONFIGDIR)/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) module add mpi/openmpi-x86_64 export NWCHEM_TOP=$PWD export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export USE_MPI=y export USE_MPI_F=y export USE_MPI_F4=y export MPI_LOC=$MPI_HOME export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread" export PYTHONLIBTYPE=so export PYTHONHOME=/usr/lib64/python2.7 export PYTHONVERSION=2.7 make nwchem_config make FC=gfortran