update metatomic checkpoint to fix tests #223
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WalkthroughThe changes update the URLs used to load the pretrained "pet-mad" metatomic model checkpoint in both the test fixture and the model constructor. The URLs now point to a specific version ("v1.1.0") instead of the previous "main" branch and "latest" checkpoint. Additionally, new dependencies were added to tutorial scripts, and a package dependency specification was changed from a GitHub URL to a version-pinned PyPI requirement. Changes
Estimated code review effort1 (~5 minutes) Possibly related issues
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🧹 Nitpick comments (2)
torch_sim/models/metatomic.py (1)
105-108: Pinning is great – consider centralising the checkpoint URL to avoid duplication.Hard-coding the full URL here and again in the test file means every upgrade (e.g.
v1.1.1) requires a multi-file search-and-replace. Defining a single constant (or env var) will reduce drift and simplify future bumps.+# Module-level constants +PET_MAD_VERSION = "v1.1.0" +PET_MAD_CKPT_URL = ( + f"https://huggingface.co/lab-cosmo/pet-mad/resolve/{PET_MAD_VERSION}/models/" + f"pet-mad-{PET_MAD_VERSION}.ckpt" +) ... if model == "pet-mad": - path = "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt" + path = PET_MAD_CKPT_URL self._model = load_model(path).export()This keeps the version string in one spot and lets tests import the same constant.
tests/models/test_metatomic.py (1)
30-33: Reuse the production constant to keep tests in sync.The test now duplicates the checkpoint URL changed in
metatomic.py. Importing the constant suggested above avoids divergence and reduces maintenance overhead.-from tests.models.conftest import ( +from torch_sim.models.metatomic import PET_MAD_CKPT_URL +from tests.models.conftest import ( ... - model=load_model( - "https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.1.0/models/pet-mad-v1.1.0.ckpt" - ).export(), + model=load_model(PET_MAD_CKPT_URL).export(),
Summary
This solves #221
I just needed to update some links. This is what metatomic changed in their README when they discovered that the previous links broke. lab-cosmo/pet-mad#33
v1.2.0 is the latest on huggingface (https://huggingface.co/lab-cosmo/pet-mad), but when I went to https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.2.0/models/pet-mad-v1.2.0.ckpt it's not found. So I'm using the v1.1.0 checkpoint (same as their README)
I also fixed a few other failing tests by updating their versions.
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