Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add GAP model #223

Merged
merged 24 commits into from
Jun 4, 2024
Merged

Add GAP model #223

merged 24 commits into from
Jun 4, 2024

Conversation

frostedoyster
Copy link
Collaborator

@frostedoyster frostedoyster commented May 30, 2024

Reopening #76


📚 Documentation preview 📚: https://metatensor-models--223.org.readthedocs.build/en/223/

@frostedoyster frostedoyster changed the base branch from main to extensions May 30, 2024 12:01
@frostedoyster
Copy link
Collaborator Author

I had to soft reset the branch due to the history rewrite. Looking for help on how to make @DavideTisi and @agoscinski co-authors of this PR

@Luthaf
Copy link
Member

Luthaf commented May 30, 2024

Looking for help on how to make @DavideTisi and @agoscinski co-authors of this PR

When committing you can add them by including Co-Authored-By: Some One <[email protected]> in the commit message. You can do another soft-reset to add this to the main commit, or we can do this when squash-merging the branch

@PicoCentauri PicoCentauri added the GAP GAP experimental architecture label Jun 3, 2024
Base automatically changed from extensions to main June 3, 2024 13:29
@DavideTisi
Copy link
Contributor

so now that the "main" branch is in main what is missing to merge this PR?

Copy link
Contributor

@PicoCentauri PicoCentauri left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Very good work @DavideTisi @agoscinski and @frostedoyster !

.github/workflows/gap-tests.yml Outdated Show resolved Hide resolved
docs/src/architectures/gap.rst Outdated Show resolved Hide resolved
docs/src/architectures/gap.rst Show resolved Hide resolved
src/metatensor/models/experimental/gap/default-hypers.yaml Outdated Show resolved Hide resolved
src/metatensor/models/experimental/gap/tests/__init__.py Outdated Show resolved Hide resolved
src/metatensor/models/experimental/gap/trainer.py Outdated Show resolved Hide resolved
src/metatensor/models/experimental/gap/trainer.py Outdated Show resolved Hide resolved
src/metatensor/models/experimental/gap/model.py Outdated Show resolved Hide resolved
src/metatensor/models/experimental/gap/model.py Outdated Show resolved Hide resolved
Copy link
Contributor

@PicoCentauri PicoCentauri left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

MERGE!!!11!!!

If I understood @frostedoyster correctly we now want to replace the example with the GAP model and train the model directly in CI?

Also do we want to use GAP for the tests of the main library? Should also speed up the tests compared to the BPNN.

@frostedoyster frostedoyster merged commit 5225d44 into main Jun 4, 2024
13 checks passed
@frostedoyster frostedoyster deleted the sparse-gap branch June 4, 2024 11:19
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
GAP GAP experimental architecture
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Better error message when less structures than num_sparse_points are given in a GAP model
4 participants