Installation Instructions
SpaRTaNS is a Python 3 package with a custom c++ binding (compiled using pybind11), which relies heavily on MPI and HDF5, through numpy, mpi4py, and h5py.
Building from source
Currently, SpaRTaNS is distributed from source and built using the scikit-build package.
To build and install the most recent version of SpaRTaNS, you can clone the main branch from the source repository and install:
git clone https://github.com/narang-lab/spartans
cd spartans
pip install .
Troubleshooting
The scikit-build should handle all dependencies automatically. If you find this is not the case, you can try installing all the dependencies manually before installing SparTaNS:
- "setuptools"
- "wheel"
- "pybind11"
- "scikit-build"
- "cmake"
- "ninja"
- "mpi4py==3.0.3"
- "numpy"
- "h5py"
- "PyYAML"
- "parse"
note
Notice the version-pinning on mpi4py, which is likely the installation issues culprit.