heat_setup_on_mpcdf_cluster.md

How to install heat (for Python) on MPCDF cluster

in bash:

module load anaconda/3/2021.11
conda init bash # most likely done already.
conda create -n heat python=3.9
conda activate heat

# get libopenmpi-dev and for optional heat features: libhdf5-openmpi-dev, libnetcdf-dev
module load gcc/12
module load openmpi/4
module load netcdf-mpi/4.8.1

#module load cuda/11.2   # auto-loaded by gpytorch, so not needed explicitely.
#module load pytorch/gpu-cuda-11.2/1.9.0 # auto-loaded by gpytorch,so not needed explicitely.
module load gpytorch/gpu-cuda-11.2/pytorch-1.9.0/1.5.1

module load mpi4py/3.0.3

pip install --user opt-einsum==2.3.2

# install heat with full features:
pip install heat[hdf5,netcdf]

pip install ipython

ipython

in python:

import heat