Add ASE tutorial #43
Add ASE tutorial #43
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tox.ini
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| @@ -87,6 +87,7 @@ deps = | |||
| allowlist_externals = | |||
| bash | |||
| commands = | |||
| python docs/src/gallery.py examples/ase | |||
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Why do we need this line? Shouldn't the documentation including the gallery build by sphinx?
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Yes, correct. The gallery is now building automatically
scripts/setup.py
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| # At the moment, unit handling is incorrect in metatensor.torch.atomistic | ||
| # This will fix it: | ||
| with open(file, "r") as f: | ||
| lines = f.readlines() | ||
| for i, line in enumerate(lines): | ||
| if "return self._conversions[to_unit] / self._conversions[from_unit]" in line: | ||
| lines[i] = line.replace( | ||
| "return self._conversions[to_unit] / self._conversions[from_unit]", | ||
| "return self._conversions[from_unit] / self._conversions[to_unit]" | ||
| ) | ||
| break | ||
|
|
||
| with open(file, "w") as f: | ||
| f.writelines(lines) |
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Are we hacking metatensor while installing metatensor models?
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No, the user has to run this, but it's documented (see export PR)
docs/src/gallery.py
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I don't know if we really need the custom rewrite that we do in metatensor here as well. I think the standard config should be enough for us?
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I have no clue but I don't have the time to find out
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@frostedoyster I went through the tutorial and made adjustments and added an RDF comparison. Please read it through and make corrections if you like. After your read through and you are happy and have no questions you can rebase and merge. |
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This PR adds a tutorial for MD in ASE using the SOAP-BPNN
📚 Documentation preview 📚: https://metatensor-models--43.org.readthedocs.build/en/43/