CentOS¶
Install these CentOS packages:
$ yum install libxc-devel openblas-devel openmpi-devel fftw-devel
$ yum install blacs-openmpi-devel scalapack-openmpi-devel
Add this to your ~/.bashrc
:
$ OPENMPI=/usr/lib64/openmpi
$ export PATH=$OPENMPI/bin/:$PATH
$ export LD_LIBRARY_PATH=$OPENMPI/lib:$LD_LIBRARY_PATH
Make sure you have the latest pip:
$ python3 -m ensurepip --user
$ python3 -m pip install pip --user
Then install ASE, Numpy and SciPy:
$ python3 -m pip install ase --user
And finally, GPAW with ScaLAPACK and FFTW:
$ git clone git@gitlab.com:gpaw/gpaw.git
$ cd gpaw
$ cat > siteconfig.py
fftw = True
scalapack = True
libraries = ['xc', 'fftw3', 'scalapack', 'mpiblacs']
library_dirs = ['/usr/lib64/openmpi/lib/']
^D
$ python3 -m pip install -v gpaw --user