Added sample_kind to ModelOutput, without breaking changes#168
Open
Added sample_kind to ModelOutput, without breaking changes#168
sample_kind to ModelOutput, without breaking changes#168Conversation
Luthaf
reviewed
Feb 27, 2026
pfebrer
force-pushed
the
sample_kind
branch
3 times, most recently
from
4b3c32d to
87dc377
Compare
Author
|
This is ready for a final look. I checked that one can take the conda |
Luthaf
reviewed
Mar 16, 2026
Luthaf
force-pushed
the
sample_kind
branch
4 times, most recently
from
dff557b to
ea5e7fd
Compare
Member
|
Do not merge before #186, we need to have at least one release of metatomic-ase that works with an already released version of metatomic-torch |
Luthaf
force-pushed
the
sample_kind
branch
2 times, most recently
from
eea1821 to
9353d37
Compare
…lity Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>
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
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 PR substitutes #165.
It also implements
sample_kind, with the short-term goal of enabling per-pair targets, but in this case in a way that doesn't break backward compatibility (new code using oldModelOutputmight fail, but old code using the newModelOutputwon't). This is achieved by keeping the possibility to passper_atomas an argument, and setting/getting it as a property, even though from now on the only thingModelOutputstores issample_kind.Thanks to @Luthaf for letting me know that one can set optional arguments in torch exportable classes :)
If you agree with merging this one I will finalize it with some more tests ✌️
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request
⚙️ Download Python wheels for this pull-request (you can install these with pip)
📚 Download documentation for this pull-request