Viper installation instructions

Viper is the newest MPCDF HPC system, replacing Cobra as of July 2024. See https://docs.mpcdf.mpg.de/doc/computing/viper-user-guide.html for details.

These installation instructions work as of 2024-07-12.

It is assumed that the steps are performed in the same order as below.

Load modules

Load the following modules

module load intel/2024.0 impi/2021.11 anaconda/3/2023.03 mkl/2024.0 netcdf-mpi/4.9.2 mpi4py/3.1.4 fftw-mpi/3.3.10 boost-mpi/1.83 hdf5-mpi/1.14.1

and set the LD_LIBRARY_PATH to reflect the location of the newly loaded libraries.

export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${MKL_HOME}/lib/intel64:${HDF5_HOME}/lib:${NETCDF_HOME}/lib

You will want to add both these lines to .bashrc or a similar script.

Set up a python virtual environment (venv)

Setup a virtual environment in ~/.simsopt_venv

mkdir ~/.simsopt_venv
python -m venv --system-site-packages ~/.simsopt_venv/
source ~/.simsopt_venv/bin/activate
export PYTHONPATH=${PYTHONPATH}:~/.simsopt_venv/lib/python3.10/site-packages
python -m pip install --upgrade pip

You will want to add source ~/.simsopt_venv/bin/activate and export PYTHONPATH=${PYTHONPATH}:~/.simsopt_venv/lib/python3.10/site-packages to .bashrc or a similar script.

Install simsopt

git clone https://github.com/hiddenSymmetries/simsopt.git
cd simsopt
python -m pip install -r requirements.txt
python -m pip install -e .[MPI]

Install VMEC

cd ..
git clone https://github.com/hiddenSymmetries/VMEC2000
cd VMEC2000
python -m pip install f90wrap scikit-build

We need to edit/replace the default cmake_config_file.json. Create a json file cmake_config_file.json with the following content

{
    "cmake_args": [
        "-DCMAKE_C_COMPILER=mpiicc",
        "-DCMAKE_CXX_COMPILER=mpiicc",
        "-DCMAKE_Fortran_COMPILER=mpiifort",
        "-DNETCDF_INC_PATH=${NETCDF_HOME}/include",
        "-DNETCDF_LIB_PATH=${NETCDF_HOME}/lib",
        "-DBLA_VNEDOR=Intel10_64lp",
        "-DSCALAPACK_LIB_DIR=${MKL_HOME}/lib/intel64",
        "-DSCALAPACK_LIB_NAME=mkl_scalapack_lp64",
        "-DBLACS_LIB_DIR=${MKL_HOME}/lib/intel64",
        "-DBLACS_LIB_NAME=mkl_blacs_intelmpi_lp64"
    ]
}

and then run

sed -i 's#\${NETCDF_HOME}#'${NETCDF_HOME}'#g' cmake_config_file.json
sed -i 's#\${MKL_HOME}#'${MKL_HOME}'#g' cmake_config_file.json
sed -i 's#mpiicc#mpiicx#g' cmake_config_file.json

to replace the environment variables with their values.

Finally, install VMEC by running

python setup.py build_ext

followed by

python setup.py install

Install booz_xform

Installing booz_xform via pip does not work on Viper (as of 2024-07-12).

If the previous steps were performed, all dependencies needed to compile booz_xform should have been installed. Simply run

git clone https://github.com/hiddenSymmetries/booz_xform.git
cd booz_xform
python -m pip install -v -e .