diff --git a/README.md b/README.md index 9515cc3..2826ced 100644 --- a/README.md +++ b/README.md @@ -112,9 +112,15 @@ solutions, metal complexes and other challenging systems, PET-OAM models for mat discovery tasks (convex hull energies, geometry optimization, phonons, etc), and PET-SPICE for accurate and fast simulations of molecules and biomolecules. -**Deprecated models**: -- PET-MAD v1.0.2 and v1.1.0 models are deprecated in favor of the newer PET-MAD v1.5.0 -- PET-OMAD v0.1.0 and v1.0 models are deprecated in favor of the newer PET-MAD v1.5.0 +**Legacy models**: + +For reproducibility or to cover specific use case we also provide a few additional models, even though they are +expected to have worse performance than the models listed above. + +| Name | Level of theory | Available sizes | To be used for | Training set | +|:------------|:-----------------------:|:----------------------:|:-----------------------:|:---------------------:| +| PET-MAD-1 | PBESol | S | materials and molecules | MAD-1.0 | +| PET-OMAD | PBESol | XS, S, L | materials | OMat -> MAD-1.0 | All the checkpoints are available on the [HuggingFace repository](https://huggingface.co/lab-cosmo/upet). diff --git a/src/upet/_models.py b/src/upet/_models.py index 204b9f7..8ab9814 100644 --- a/src/upet/_models.py +++ b/src/upet/_models.py @@ -181,19 +181,11 @@ def _get_upet_exported_atomistic_model( model_name = f"{model}-{size}-v{version}" if model_name in DEPRECATED_MODELS: - if "mad" in model_name: - warn_msg = ( - f"Model {model_name} is deprecated in favor of the newer " - "PET-MAD-1.5 version. Please use the latest PET-MAD-1.5 model " - "(e.g., pet-mad-s-v1.5.0) for better performance and accuracy " - "across 102 elements at the r2SCAN level of theory." - ) - else: - warn_msg = ( - f"Model {model_name} is deprecated and may not be supported in " - "future versions. Please switch to a newer model for better " - "performance and support." - ) + warn_msg = ( + f"Model {model_name} is deprecated and may not be supported in " + "future versions. Please switch to a newer model for better " + "performance and support." + ) warnings.warn(warn_msg, category=DeprecationWarning, stacklevel=2) model_string = f"{model_name}.ckpt" diff --git a/src/upet/_version.py b/src/upet/_version.py index 6f297e2..aba77bf 100644 --- a/src/upet/_version.py +++ b/src/upet/_version.py @@ -27,13 +27,7 @@ "pet-mad-s-v1.5.0", ] -DEPRECATED_MODELS = [ - "pet-mad-s-v1.0.2", - "pet-mad-s-v1.1.0", - "pet-omad-xs-v1.0.0", - "pet-omad-s-v1.0.0", - "pet-omad-l-v0.1.0", -] +DEPRECATED_MODELS: list[str] = [] # PET-MAD DOS PET_MAD_DOS_LATEST_STABLE_VERSION = "1.0"