Build NWchem 6.5 under Fedora 19

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


    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