Installation¶
The dependencies for a PySAGES installation can change based on your desired simulation backend engine. Depending on your system setup, it may be necessary to reinstall the simulation backend, especially if you do not have write permission for your current installation. On top of the current installation, it is required that you install a plugin that connects PySAGES with the simulation engine:
No plugin needed for ASE
You also need to install JAX, a library for high-performance numerical computing. Follow their installation guide and make sure you have it installed before using PySAGES. Depending on your local setup, you may need to install the CPU version or the CUDA compatible version.
For GPU support, JAX and any backend (HOOMD-blue, LAMMPS, or OpenMM) need to be built or installed with CUDA support.
Once the installation requirements are satisfied, PySAGES can be installed with pip:
pip install git+https://github.com/SSAGESLabs/PySAGES.git
or
git clone https://github.com/SSAGESLabs/PySAGES.git
cd PySAGES
pip install .
For the latest version of PySAGES, it is possible to deploy simulations with a docker container. However, at the moment we cannot guarantee a stable docker image for PySAGES.
You can follow our installation tutorial on Google Colab to see how PySAGES, HOOMD-blue, and OpenMM can be built and installed in such an environment: Install Notebook.