A..2.10 Simple building for single workstations Linux or Mac OS X

The following instructions are quick instructions for installing MOLPRO on a single-workstation Linux or Mac OS X system. The instructions assume GNU compilers have been installed (details of getting GNU compilers for common Linux distributions are contained in the prerequisites section), but these can be substituted with alternative compilers. For serial MOLPRO:

./configure CXX=g++ FC=gfortran
make
For parallel MOLPRO one can use:
./configure CXX=g++ FC=gfortran --enable-mpp=/path/to/ga-install/lib
make
if Global Arrays has already been built. There is a simpler option, providing the curl utility is installed, and the machine is connected to the internet:
./configure CXX=g++ FC=gfortran --enable-mpp=auto-ga-mpich
make
which will automatically download and install MPICH and Global Arrays.



molpro@molpro.net 2019-07-16