Matgl upgrade to 1.1.3 + CHGNet Integration #273
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laserkelvin
reviewed
Aug 15, 2024
| @@ -0,0 +1,22 @@ | |||
| encoder_class: | |||
| class_path: matsciml.models.M3GNet | |||
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fixed this d436989
matsciml/models/dgl/chgnet.py
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| Returns: | ||
| torch.Tensor: Model output. | ||
| """ | ||
| # g.edata["pbc_offshift"] = g.edata["offsets"] |
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purged em 991edef
laserkelvin
added
the
models
Just that we have to copy-paste in the forward method for TensorNet (and CHGNet) since they dont offer the same interface as the M3GNet model where we can return the embeddings only with |
laserkelvin
approved these changes
Aug 15, 2024
|
Please go ahead and merge! |
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This PR takes over dependabot PR #269 and also includes the addition of CHGNet from
matglwhich was introduced inmatgl-v1.1.0. The PR also includes updates toTensorNetforward pass which still must be copied in manually.