PySAGES (Python Suite for Advanced General Ensemble Simulations) is an Python implementation of SSAGES with support for GPUs.

NOTICE: This is in early stages of development, expect failures and breaking changes.

Currently, there is only support for HOOMD-blue, but gradual support for other molecular dynamics engines is planned (for instance, for all engines already supported by the original SSAGES).

You need to first install HOOMD-blue and additionaly build the HOOMD-dlpack Plugin.

PySAGES also depends on JAX, follow their installation guide to set it up.

To test GPU support HOOMD-blue, HOOMD-dlext and JAX need to be built or installed with GPU support.

PySAGES provide a straightforward interface to setup Collective Variables and Enhaced Sampling methods to you MD simulations. See the documentation to learn more.