Init data module & send matrices to proper devices - #421
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chrisiacovella
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chrisiacovella
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Trying to figure out what was changed to address the nvalchemi import issue.
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Is this just a stray character?
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The 'r' indicates that the doc string is a raw string since there are backward slashes in it and this might confuse the Python interpreter.
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| def __iter__(self) -> Iterator[Dict[str, float]]: | ||
| """Iterate over the energies dictionary.""" | ||
| from modelforge.utils.units import chem_context |
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This needs to be imported somewhere in the file, otherwise we can't use the appropriate conversions of energy (well energy to energy/mol).
this imports the context required for openff units that is called, e.g., on line 166
.to(GlobalUnitSystem.get_units("energy"), "chem")
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Ah, I missed that you added in the init_.py file. |
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…mi-ops)
Pull Request Summary
Init modelforge/data as a module so that import can be done despite the running directory. Fix a typo of not copying a matrix to devices.
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