Contributing

We welcome bug-fixes and ehanchements to the codebase via pull requests to our GitHub repository. When submitting a PR, please make sure that you rebase your branch on the latest main branch and that all tests pass.

If you are adding a new model, please make sure that it is TorchScript compatible. This is necessary for the model to be used with OpenMM, since the Torch models are serialized from Python, then deserialized in C++.

Note

What works with PyTorch may not work with TorchScript. The use of TorchScript is the reason why some of the model code looks quite un-Pythonic, e.g. there is no inheritance.

The test suite for our existing models can be found here. For each model we test that: 1) the model can be instantiated, 2) the model can be serialiazed via TorchScript, and 3) the model can be evaluated using standard input data. If you are adding a new model, please make sure that it passes these tests.