Ase calculator #2
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Also fixes CI in here |
Luthaf
reviewed
Jul 22, 2024
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| "ShiftML1.0": "https://tinyurl.com/3xwec68f", | ||
| "ShiftML1.1": "https://tinyurl.com/53ymkhvd", |
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so you re-created the exact previous models using the new infrastructure? Should these have a different version (like ShiftML1.0+metatensor) just for clarity or are you sure this will produce the same outputs?
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I will discuss this with everyone involved - but in principle I agree, that there should be a ShiftML1.0rev or something that makes it clear.
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I will open an issue to remind me of that.
| """Regression test for the ShiftML1.0 model.""" | ||
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| frame = bulk("C", "diamond", a=3.566) | ||
| model = ShiftML("ShiftML1.0", force_download=True) |
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This was to make sure that the local tests do not resuse a local potentially old cached file.
Luthaf
reviewed
Jul 22, 2024
-uses logging class -uses platformdirs for cache path resolution -asserts correct rascaline.torch version -checks for correct rascaline.torch -model files named after model version -tests for correct assertion in invalid species test
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Adds the first very basic functionality to ShiftML: a chemical shielding ase calculator.
The calculator automatically downloads an exported metatensor model from a zenodo archive and caches it locally.
tests. Explanations are added to the README.