Optimize EnergyShifter of TorchANI #38
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@peastman could you review? |
added 2 commits
November 12, 2021 19:39
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What's the reason for including this here? It ought to be a trivial operation. Does TorchANI somehow manage to implement it in an inefficient way? |
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This is based on the assumption that the molecule is constant. TorchANI doesn't support such optimizations. |
3 tasks
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Wouldn't it make more sense to contribute this to TorchANI then? It seems out of scope for this repository. |
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@peastman can we proceed with this? |
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Yes, go ahead. |
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This assume that a molecule is constant, so the energy contribution from the atomic self-energies can be pre-computed.
TochANIEnergyShifter