ASE-Grain: An async wrapper for ASE¶
ASE-Grain encapsulates the ASE calculators into tasklets, a single async function call that calculates energy and forces for a molecule using a electronic structure calculation backend. ASE provides interface to dozens of backends. Currently ASE-Grain supports Gaussian, Psi4, ORCA, and Quantum Espresso, but other backend can be easily “asyncified” and added. The tasklets are designed to be used with Grain scheduler, but can also be easily repurposed for other async integrations.
To get started, go through the tasklets and pick the one for the calculation backend of your choice. The tasklets are resource-aware and can be submited as a Grain job.
To develop tasklet for a new calculation backend from ASE, or to learn more about the internals, check out base tasklets and monkey patch.