INSTALL#

Get Started#

Download the package#

Check out version v1.0.0
Version v1.0.0 is the first release of the package.
More information can be found in the PyMatCal releases page
On the CCR HPC cluster, you can download and unzip with:

wget \
https://github.com/spebt/pymatcal/archive/refs/tags/v1.0.0.zip;
unzip v1.0.0.zip;
rm v1.0.0.zip

Dependencies#

Core python package#

numpy==2.0.2
jsonschema==4.23.0
pyyaml== 6.0.2

Parallelization python package#

mpi4py

File I/O python package#

h5py == 3.11.0

h5py must be built againt a parallel HDF5 library. hdf5/1.14.1 on CCR HPC node already has parallel support.

Install dependencies on CCR HPC Cluster#

Important

The following method is for CCR HPC cluster.

Load the required modules

module load intel python/3.9.6-bare hdf5/1.14.1

Install mpi4py

pip install --user mpi4py

Install h5py with parallel support

CC=mpicc HDF5_MPI="ON" \
HDF5_DIR="$(dirname "$(dirname "$(which h5pcc)")")" \
pip install --user --no-binary=h5py h5py

Install PyMatCal module on UB CCR HPC Cluster#

Install with pip

cd pymatcal-1.0.0
pip install --user .