Commits · 0d0e6d5b927bb607d6b787328534da5cf5172e02 · OpenDAS / torchani

30 Jan, 2020 2 commits
- More for nvidia inference profiling (#412) · 180633b7
  Gao, Xiang authored Jan 29, 2020
```
* nvidia profiling for md

* 1 model

* hook functions

* Update md-benchmark-nsys-profile.py
```
  180633b7
- nvidia profiling for md (#411) · 0731668c
  Gao, Xiang authored Jan 29, 2020
```
* nvidia profiling for md

* 1 model
```
  0731668c
28 Jan, 2020 1 commit
- torch.autograd.profiler.emit_nvtx to show operators (#410) · 2de2ecbc
  Gao, Xiang authored Jan 28, 2020
  
  2de2ecbc
20 Nov, 2019 1 commit

Add helper module to convert species from element id in periodic table to 0,... · 66c3743c

Gao, Xiang authored Nov 20, 2019

Add helper module to convert species from element id in periodic table to 0, 1, 2, 3, ... format (#396)

* Init

* fix test

* flake8

* try fix

* Fix stupidity of len(self)

66c3743c

07 Nov, 2019 1 commit
- Simplify triple_by_molecule (#368) · ffb075e6
  Gao, Xiang authored Nov 07, 2019
```
* Simplify triple_by_molecule

* fix

* fix

* fix
```
  ffb075e6
05 Nov, 2019 1 commit
- Removing ignite (#354) · 123e4760
  Gao, Xiang authored Nov 05, 2019
```
* Remove ignite

* remove neurochem-test

* remove cache-aev
```
  123e4760
24 Oct, 2019 1 commit

Fix dtype in self_energies (#347) · 41aa0f46

Farhad Ramezanghorbani authored Oct 24, 2019

* Update utils.py

* Update utils.py

* Update utils.py

* Update utils.py

* remove float32 dtypes from comp6.py

41aa0f46

01 Oct, 2019 1 commit
- Add script for profiling training on NVIDIA GPU using Nsight System (#325) · b59551d8
  Gao, Xiang authored Oct 01, 2019
  
  b59551d8
25 Aug, 2019 1 commit

New Dataset API add other properties (#300) · 3957d19c

Richard Xue authored Aug 25, 2019

* cached

* typo and comments

* easy to read

* change some names

* fix unit test

* empty line

* fix

* fix

* add docs and add whether include_energies

* docs

* other properties for shuffled dataset

* docs

* dtype for benchmark

* add properties to test

* style

3957d19c

20 Aug, 2019 1 commit
- New dataset API, cached dataset and shuffled dataset (#284) · b9e2c259
  Richard Xue authored Aug 20, 2019
  
  b9e2c259
13 Aug, 2019 1 commit
- Remove all large files and stop using git-lfs (#289) · 560d37ac
  Gao, Xiang authored Aug 13, 2019
  
  560d37ac
01 Aug, 2019 1 commit
- Replace BatchedANIDataset (#272) · a41cc8b7
  Ignacio Pickering authored Aug 01, 2019
  
  a41cc8b7
14 Jun, 2019 1 commit
- Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252) · cecaf992
  Ignacio Pickering authored Jun 14, 2019
  
  cecaf992
14 May, 2019 1 commit
- Fix benzene PBC MD test (#219) · 54ab56ee
  Gao, Xiang authored May 14, 2019
  
  54ab56ee
24 Apr, 2019 1 commit
- Add Benzene and Tripeptide MD trajectory to unit test (#213) · ba02a674
  Gao, Xiang authored Apr 23, 2019
  
  ba02a674
22 Apr, 2019 1 commit
- Change comp6 script a bit (#211) · cbfbab3f
  Gao, Xiang authored Apr 21, 2019
  
  cbfbab3f
07 Apr, 2019 1 commit
- benchmark each function (#201) · 6e50a99e
  Gao, Xiang authored Apr 07, 2019
  
  6e50a99e
23 Mar, 2019 2 commits
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1
- fix deprecated in inference benchmark (#192) · e3096aa1
  Gao, Xiang authored Mar 23, 2019
  
  e3096aa1
07 Mar, 2019 1 commit
- JIT more (#180) · 55419dfa
  Gao, Xiang authored Mar 06, 2019
  
  55419dfa
04 Mar, 2019 2 commits
- Move more computation ouside AEVComputer (#179) · e0411f49
  Gao, Xiang authored Mar 04, 2019
  
  e0411f49
- Enable jit on some functions (#178) · 65bcbb45
  Gao, Xiang authored Mar 04, 2019
  
  65bcbb45
11 Jan, 2019 2 commits
- Fix ASE interface when box size is 0 (#165) · 391a672c
  Gao, Xiang authored Jan 11, 2019
  
  391a672c
- Add xyz files to be used in future tests (#164) · 74a81f21
  Gao, Xiang authored Jan 11, 2019
  
  74a81f21
12 Dec, 2018 2 commits
- Test on structural optimization (#153) · 7a3961ea
  Gao, Xiang authored Dec 12, 2018
  
  7a3961ea
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
21 Sep, 2018 1 commit
- Allow neurochem-test.py to compare with TorchANI checkpoint file (#97) · 8203102c
  Gao, Xiang authored Sep 20, 2018
  
  8203102c
06 Sep, 2018 2 commits
- Git rid of multiprocessing (#91) · e69e59a4
  Gao, Xiang authored Sep 06, 2018
  
  e69e59a4
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
04 Sep, 2018 1 commit
- Add tutorials (#86) · c059adbf
  Gao, Xiang authored Sep 04, 2018
  
  c059adbf
30 Aug, 2018 1 commit
- Inference benchmark (#81) · c37e6e1f
  Gao, Xiang authored Aug 30, 2018
  
  c37e6e1f
21 Aug, 2018 1 commit
- Refactor codes to put neurochem related codes together (#72) · f146feca
  Gao, Xiang authored Aug 21, 2018
  
  f146feca
13 Aug, 2018 1 commit
- Modify training related APIs to batch the whole data by padding (#63) · 50fb6cdb
  Gao, Xiang authored Aug 13, 2018
  
  50fb6cdb
08 Aug, 2018 1 commit
- fix sort_by_species (#57) · 5bb66915
  Gao, Xiang authored Aug 07, 2018
  
  5bb66915
22 Jul, 2018 2 commits
- add limited python2 compatibility (#13) · ba3036d1
  Gao, Xiang authored Jul 22, 2018
  
  ba3036d1
- add style check to unit test (#12) · 87c4184a
  Gao, Xiang authored Jul 22, 2018
  
  87c4184a
21 Jul, 2018 1 commit
- rewrite unittests to completely remove dependency on NeuroChem (#2) · 83031ce1
  Gao, Xiang authored Jul 21, 2018
```
rewrite unittests to completely remove dependency on NeuroChem
```
  83031ce1