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1. Commits on Sep 10, 2021

   • Update aev.py

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     dominicrufa

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2. Commits on Jul 19, 2021

   • Fix AEV and CUAEV Multi-GPU Device Bug (#597)

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     yueyericardo

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   • fix jit (#596)

     yueyericardo

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3. Commits on Apr 17, 2021

   • add a small test for 2x, which was completely missing from tests (#590)

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     IgnacioJPickering

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4. Commits on Apr 15, 2021

   • [bugfix] fix deadlock on ampere of angular backward kernel (#589)

     yueyericardo

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5. Commits on Apr 14, 2021

   • [bugfix] dtype fix when remove thrust (#588)

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     yueyericardo

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   • Wrap cub in it's own namespace and remove dependency on Thrust (#587)

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     yueyericardo

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     zasdfgbnm

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6. Commits on Mar 12, 2021

   • remove test warning (#584)

     yueyericardo

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7. Commits on Mar 11, 2021

   • pdb benchmark tool (#582)

     yueyericardo

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8. Commits on Mar 10, 2021

   • torchani/resources Git assume-unchanged (#580)

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     yueyericardo

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9. Commits on Mar 4, 2021

   • CUAEV refactor to initialize aev parameter only once (#575)

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     yueyericardo

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     zasdfgbnm

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10. Commits on Feb 27, 2021

    • nvcc<11 does not have (if constexpr) c++17 feature (#574)

      yueyericardo

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    • CI cuda test speedup (#573)

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      yueyericardo

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    • Remove constant memory usage (#572)

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      zasdfgbnm

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      yueyericardo

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11. Commits on Feb 26, 2021

    • CUAEV double backward for force training (#571)

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      yueyericardo

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      zasdfgbnm

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12. Commits on Feb 17, 2021

    • improve documentation and fix buggy behavior of shuffle() and cache() (#570)

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      IgnacioJPickering

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    • Update README.md (#569)

      yueyericardo

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13. Commits on Jan 31, 2021

    • Fast Build CUAEV (#566)

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      yueyericardo

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    • Fix CUAEV slower than pyaev as molecule size increase to 1000 atoms or more (#565)

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      yueyericardo

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      zasdfgbnm

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14. Commits on Jan 30, 2021

    • cuaev benchmark file (#564)

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      yueyericardo

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    • CUAEV backward (#554)

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      yueyericardo

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      zasdfgbnm

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15. Commits on Jan 28, 2021

    • Update README.md (#563)

      yueyericardo

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16. Commits on Jan 11, 2021

    • handle OSError in parse_neurochem_resources (#562)

      jananzhu

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17. Commits on Dec 18, 2020

    • Fix handwritten cosine similarity and add test for NaNs in AEVComputer (#561)

      IgnacioJPickering

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18. Commits on Dec 17, 2020

    • deactivate autograd during validation (#560)

      IgnacioJPickering

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19. Commits on Dec 7, 2020

    • Do no require grad in ASE calculator (#559)

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      zubatyuk

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      zasdfgbnm

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20. Commits on Nov 27, 2020

    • Update docs.yml (#557)

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      zasdfgbnm

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      yueyericardo

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    • fix cuaev angular kernel when center atom pairs are more than 32 (#555)

      yueyericardo

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21. Commits on Nov 24, 2020

    • CRLF to LF (#553)

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      yueyericardo

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22. Commits on Nov 21, 2020

    • clang-format line-limit to 120 (#552)

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      yueyericardo

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23. Commits on Nov 19, 2020

    • provide better error message (#550)

      IgnacioJPickering

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24. Commits on Nov 17, 2020

    • CUDA port for AEV computation (#516)

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    • Add code snippet to save validation and training sets in nnp_training (#548)

      IgnacioJPickering

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25. Commits on Nov 14, 2020

    • More about cuaev (#547)

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      zasdfgbnm

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26. Commits on Nov 13, 2020

    • Cherry-pick roitberg-group#22 (#546)

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      zasdfgbnm

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      IgnacioJPickering

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