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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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MPI example with dipeptide mutation #1228

Closed ijpulidos closed 10 months ago

ijpulidos commented 10 months ago

Description

Adding MPI example that does a dipeptide mutation for illustrative purposes on how to use MPI with perses.

Motivation and context

Resolves #1224

How has this been tested?

Change log

Added toy example of dipeptide mutation to show MPI capabilities.
codecov[bot] commented 10 months ago

Codecov Report

Merging #1228 (7735b7a) into 0.10.x (ef15992) will not change coverage. The diff coverage is n/a.