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Optimize TorchANI #41

Merged
merged 22 commits into from
Dec 21, 2021
Merged

Optimize TorchANI #41

merged 22 commits into from
Dec 21, 2021

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raimis
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@raimis raimis commented Nov 17, 2021 •
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A convenience class collecting all the TorchANI optimization to one place.

  • Implement OptimizedTorchANI
  • Tests
  • Documentation

Depends on #38 and #39

@raimis raimis self-assigned this Nov 17, 2021
@raimis raimis added this to Regular in Accelerated NNP in OpenMM via automation Nov 17, 2021
@raimis raimis mentioned this pull request Nov 23, 2021
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raimis commented Dec 20, 2021

I have remove the TorchANI imports from the top level (#44).

@raimis raimis marked this pull request as ready for review December 20, 2021 15:45
@raimis raimis requested a review from peastman December 20, 2021 15:46
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raimis commented Dec 20, 2021

@peastman could you review?

@raimis raimis mentioned this pull request Dec 20, 2021
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@raimis raimis moved this from Regular to Blockers in Accelerated NNP in OpenMM Dec 20, 2021
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peastman approved these changes Dec 21, 2021
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Looks good.

@raimis raimis merged commit 0be9e61 into openmm:master Dec 21, 2021
Accelerated NNP in OpenMM automation moved this from Blockers to Done Dec 21, 2021
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