Remove ase.Atoms dependence of SphericalExpansion by Structure object#3
Open
agoscinski wants to merge 2 commits intorm-rcutfrom
Open
Remove ase.Atoms dependence of SphericalExpansion by Structure object#3agoscinski wants to merge 2 commits intorm-rcutfrom
agoscinski wants to merge 2 commits intorm-rcutfrom
Conversation
agoscinski
changed the title
agoscinski
force-pushed
the
neighbor-matrix
branch
from
2d0a771 to
5a533e7
Compare
agoscinski
changed the title
agoscinski
force-pushed
the
neighbor-matrix
branch
from
5a533e7 to
df8db3b
Compare
agoscinski
force-pushed
the
neighbor-matrix
branch
4 times, most recently
from
85be8f5 to
20faaee
Compare
We will change the dtypes of torch tensors to the default type which is usually 32 bit. To ignore the accuracy loss of the tests, we change equal to allclose
* change forward signature to a Dict[str, torch.Tensor] because torch does not support non torch Tensor types for compiling * the conversion from ase.Atoms to Dict[str, torch.Tensor] is done within a function outside of SphericalExpansion because TorchScript does not support foreign types * atomic_species is now flattened tensor to consider structures of different size * add typing for various inputs
agoscinski
force-pushed
the
neighbor-matrix
branch
from
20faaee to
16fba6f
Compare
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
does not support non torch Tensor types for tracing
because TorchScript does not support foreign types