Commits · ba02a6742cb56919b09f80e058e197b27a72a0af · OpenDAS / torchani

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