high-throughput alchemical free energy execution¶
alchemiscale is a service-oriented execution system for AlchemicalNetworks,
suitable for utilizing multiple compute resources,
such as HPC clusters, individual hosts, Kubernetes clusters, Folding@Home work servers, etc.,
to support large campaigns requiring high-throughput.
alchemiscale is designed for maximum interoperability with the Open Molecular Software Foundation stack, in particular the OpenForceField and OpenFreeEnergy ecosystems. alchemiscale is fully open source under the permissive MIT license.
The overall architecture for alchemiscale is shown visually in Fig. 1. See the User Guide for details on what interaction with alchemiscale looks like from a user’s perspective, and the Developer Guide for details on how the components of this architecture work together to execute free energy calculations and yield their results.
Fig. 1 Diagram of the system architecture for alchemiscale.
Colored arrows on the diagram correspond to descriptions on the right.¶
Note
This software is pre-alpha and under active development. It is not yet ready for production use and the API is liable to change rapidly at any time.