Commits · c7f549f424ba35b723fe171dabe3ed4ed60f63d1 · OpenDAS / torchani

30 Oct, 2018 1 commit
- Improve according to codefactor.io (#130) · c7f549f4
  Gao, Xiang authored Oct 30, 2018
  
  c7f549f4
29 Oct, 2018 1 commit
- More test for ASE (#125) · 69168662
  Gao, Xiang authored Oct 29, 2018
  
  69168662
27 Oct, 2018 1 commit
- ASE calculator (#121) · f9db30c3
  Gao, Xiang authored Oct 27, 2018
  
  f9db30c3
26 Oct, 2018 1 commit
- Separate out neighborlist computer (#119) · 7c253794
  Gao, Xiang authored Oct 26, 2018
  
  7c253794
06 Oct, 2018 1 commit
- Misc improvements (#117) · 39137175
  Gao, Xiang authored Oct 05, 2018
  
  39137175
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
22 Aug, 2018 2 commits
- simplify handling of species to avoid unnecessary arguments (#74) · eb090700
  Gao, Xiang authored Aug 22, 2018
  
  eb090700
- Some API improvements (#73) · ce21d224
  Gao, Xiang authored Aug 21, 2018
  
  ce21d224
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
11 Aug, 2018 1 commit
- Support batching non isomers in models and aev computer (#62) · b7cab4f1
  Gao, Xiang authored Aug 11, 2018
  
  b7cab4f1
10 Aug, 2018 1 commit
- use more specific ops for better performance (#60) · b16a3234
  Gao, Xiang authored Aug 09, 2018
  
  b16a3234
08 Aug, 2018 1 commit
- fix sort_by_species (#57) · 5bb66915
  Gao, Xiang authored Aug 07, 2018
  
  5bb66915
03 Aug, 2018 1 commit
- remove output_length (#54) · f50cc0b4
  Gao, Xiang authored Aug 03, 2018
  
  f50cc0b4
02 Aug, 2018 1 commit
- remove explicit device and dtype (#44) · d3ae0788
  Gao, Xiang authored Aug 02, 2018
  
  d3ae0788
01 Aug, 2018 1 commit
- use 0 size n dim tensor feature to simplify code (#43) · 8c493a6e
  Gao, Xiang authored Aug 01, 2018
  
  8c493a6e
31 Jul, 2018 3 commits
- completely decouple aev computer and neural networks (#40) · e2e740d0
  Gao, Xiang authored Jul 31, 2018
  
  e2e740d0
- make aev computer accept species as tensor (#38) · 2cb357bd
  Gao, Xiang authored Jul 31, 2018
  
  2cb357bd
- make aev computer take a single tuple as input (#37) · 629bc698
  Gao, Xiang authored Jul 31, 2018
  
  629bc698
22 Jul, 2018 1 commit
- 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
20 Jul, 2018 1 commit
- torchani 0.1 · 2359a387
  Xiang Gao authored Apr 01, 2018
  
  2359a387