Puhti (puhti.csc.fi)

Note

These instructions are up-to-date as of August 2025.

Stable GPAW releases

Puhti has several versions of GPAW available as modules. You can load the most recent module with module load gpaw, and browse other available versions with module spider gpaw.

Currently the pre-installed modules have CPU support only. A manual (developer) installation is needed for GPU support.

Developer installation on Puhti

GPAW for CPUs

Do the following in a new terminal session.

# Move to installation directory of your choice
cd /projappl/project_.../$USER

# Use a specific Python installation
export python=/appl/spack/v018/views/gpaw-python-env/bin/python3.9

# Create virtual environment
$python -m venv --system-site-packages venv-gpaw-cpu

# The following will insert environment setup to the beginning of venv/bin/activate
cp venv-gpaw-cpu/bin/activate venv-gpaw-cpu/bin/activate.old
cat << EOF > venv-gpaw-cpu/bin/activate
module load gcc/11.3.0
module load openmpi/4.1.4
module load intel-oneapi-mkl/2022.1.0
module load fftw/3.3.10-mpi-omp
EOF
cat venv-gpaw-cpu/bin/activate.old >> venv-gpaw-cpu/bin/activate

# Activate venv
source venv-gpaw-cpu/bin/activate

# Freeze the system-provided packages
pip freeze | tee $(dirname $(which pip))/../constraints.txt

# Clone GPAW development repository
git clone https://gitlab.com/gpaw/gpaw.git
cd gpaw

export GPAW_CONFIG=$(readlink -f doc/platforms/Linux/Puhti/siteconfig-puhti-cpu.py)

# Install GPAW, with a constraint to ensure we use system-provided packages.
# Leave the '-e' out if you don't want an editable install
rm -rf build _gpaw.*.so gpaw.egg-info
pip install --no-build-isolation --constraint $(dirname $(which pip))/../constraints.txt -v --log build-cpu.log -e .

The above gets siteconfig.py from the cloned Git repository. Alternatively, you can download it from here: siteconfig-puhti-cpu.py,