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Removing the dependency of TorchANI #44
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enhancement
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As a short-term fix, I'll move |
raimis
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raimis
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raimis
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* Optimize EnergyShifter of TorchANI * Install EnergyShifter and enable testing * Copy the model to a correct device * Update READM.md * Fix typo * Simplify code * Simplify more * Remove the TorchANI import from the top level (#44)
raimis
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* Implement TorchANISpeciesConverter * Add test for TorchANISpeciesConverter * Update README.md * Remove the TorchANI import from the top level (#44)
raimis
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* Optimize EnergyShifter of TorchANI * Install EnergyShifter and enable testing * Copy the model to a correct device * Update READM.md * Fix typo * Simplify code * Simplify more * Implement TorchANISpeciesConverter * Add test for TorchANISpeciesConverter * Update README.md * Implement OptimizedTorchANI * Add tests for OptimizeTorchANI * Import directly OptimizedTorchANI * Fix a file name * Add an example for OptimizedTorchANI * Fix the test tolerances * Fix a type in the example * Move the top-level import of TorchANI * Update the doc string (#44)
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NNPOps depends on TorchANI but, as discussed in #39, it shouldn't.
@peastman proposal (#39 (comment)):
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