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onmaster

Commits on Mar 11, 2021
- pdb benchmark tool (#582)
  yueyericardo
  authored
  1d64bba
Commits on Feb 26, 2021
- CUAEV double backward for force training (#571)
  
  yueyericardo
  and
  zasdfgbnm
  authored
  813f6e6
Commits on Jan 30, 2021
- cuaev benchmark file (#564)
  yueyericardo
  authored
  910cca8
Commits on Nov 17, 2020
- CUDA port for AEV computation (#516)
  
  authored
  656aa03
Commits on Nov 13, 2020
- Add sync before functions and print a warning if not synching (#17) (#542)
  
  zasdfgbnm
  and
  IgnacioJPickering
  authored
  d47f39c
- Faster tests (#8) (#537)
  
  zasdfgbnm
  and
  IgnacioJPickering
  authored
  648c970
Commits on Apr 13, 2020
- Update NN in training benchmark (#453)
  farhadrgh
  authored
  f967877
Commits on Apr 1, 2020
- Emit nvtx for neighbor_pairs_nopbc (#435)
  zasdfgbnm
  authored
  7a86940
Commits on Mar 21, 2020
- Remove everything about chunking (#432)
  zasdfgbnm
  authored
  6b058c6
Commits on Mar 19, 2020
- massive training time improvement (#431)
  IgnacioJPickering
  authored
  338f896
- Add an argument for inserting synchronization (#430)
  
  zasdfgbnm
  and
  farhadrgh
  authored
  a6d7fba
Commits on Mar 13, 2020
- ChemicalSymbolsToInts is being used wrong (#425)
  IgnacioJPickering
  authored
  d651169
- Consistent units (#422)
  IgnacioJPickering
  authored
  46f05ae
Commits on Jan 30, 2020
- More for nvidia inference profiling (#412)
  zasdfgbnm
  authored
  180633b
- nvidia profiling for md (#411)
  zasdfgbnm
  authored
  0731668
Commits on Jan 28, 2020
- torch.autograd.profiler.emit_nvtx to show operators (#410)
  
  zasdfgbnm
  authored and
  farhadrgh
  committed
  2de2ecb
Commits on Nov 20, 2019
- Add helper module to convert species from element id in periodic table to 0, 1, 2, 3, ... format (#396)
  
  zasdfgbnm
  authored and
  farhadrgh
  committed
  66c3743
Commits on Nov 7, 2019
- Simplify triple_by_molecule (#368)
  
  zasdfgbnm
  authored and
  farhadrgh
  committed
  ffb075e
Commits on Nov 5, 2019
- Removing ignite (#354)
  
  zasdfgbnm
  authored and
  farhadrgh
  committed
  123e476
Commits on Oct 24, 2019
- Fix dtype in self_energies (#347)
  
  farhadrgh
  authored and
  zasdfgbnm
  committed
  41aa0f4
Commits on Oct 1, 2019
- Add script for profiling training on NVIDIA GPU using Nsight System (#325)
  
  zasdfgbnm
  authored and
  farhadrgh
  committed
  b59551d
Commits on Aug 25, 2019
- New Dataset API add other properties (#300)
  yueyericardo
  authored
  3957d19
Commits on Aug 20, 2019
- New dataset API, cached dataset and shuffled dataset (#284)
  
  yueyericardo
  authored and
  zasdfgbnm
  committed
  b9e2c25
Commits on Aug 13, 2019
- Remove all large files and stop using git-lfs (#289)
  zasdfgbnm
  authored
  560d37a
Commits on Aug 1, 2019
- Replace BatchedANIDataset (#272)
  
  IgnacioJPickering
  authored and
  zasdfgbnm
  committed
  a41cc8b
Commits on Jun 14, 2019
- Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252)
  
  IgnacioJPickering
  authored and
  zasdfgbnm
  committed
  cecaf99
Commits on May 14, 2019
- Fix benzene PBC MD test (#219)
  zasdfgbnm
  authored
  54ab56e
Commits on Apr 24, 2019
- Add Benzene and Tripeptide MD trajectory to unit test (#213)
  zasdfgbnm
  authored
  ba02a67
Commits on Apr 22, 2019
- Change comp6 script a bit (#211)
  zasdfgbnm
  authored
  cbfbab3
Commits on Apr 7, 2019
- benchmark each function (#201)
  zasdfgbnm
  authored
  6e50a99
Commits on Mar 23, 2019
- Tools for COMP6 benchmark (#196)
  zasdfgbnm
  authored
  f149f6e
- fix deprecated in inference benchmark (#192)
  zasdfgbnm
  authored
  e3096aa
Commits on Mar 7, 2019
- JIT more (#180)
  zasdfgbnm
  authored
  55419df
Commits on Mar 4, 2019
- Move more computation ouside AEVComputer (#179)
  zasdfgbnm
  authored
  e0411f4
- Enable jit on some functions (#178)
  zasdfgbnm
  authored
  65bcbb4

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Commits on Mar 11, 2021

Commits on Feb 26, 2021

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Commits on Nov 17, 2020

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Commits on Nov 7, 2019

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Commits on Aug 25, 2019

Commits on Aug 20, 2019

Commits on Aug 13, 2019

Commits on Aug 1, 2019

Commits on Jun 14, 2019

Commits on May 14, 2019

Commits on Apr 24, 2019

Commits on Apr 22, 2019

Commits on Apr 7, 2019

Commits on Mar 23, 2019

Commits on Mar 7, 2019

Commits on Mar 4, 2019