Add support for Torch which is needed by NequIP#2420
Merged
oschuett merged 1 commit intocp2k:masterfrom Nov 30, 2022
Merged
Conversation
This was referenced Dec 1, 2022
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This adds a generic Fortran wrapper for PyTorch's C++ API.
An alternative would have been to use pytorch-fortran, but it currently does not support dictionaries and it pulls in a full Python interpreter via pybind11.
@gabriele16, the
nequip_unittest.Fshould be equivalent to your example. I also took the liberty of including your water model. I hope this is ok?