Commits · 54ab56ee289dcd59a4ac6fa5a7b3202d6b642863 · OpenDAS / torchani

14 May, 2019 1 commit
- Fix benzene PBC MD test (#219) · 54ab56ee
  Gao, Xiang authored May 14, 2019
  
  54ab56ee
24 Apr, 2019 3 commits
- Test AEV PBC by manual mirror (#217) · 19af71ea
  Gao, Xiang authored Apr 24, 2019
  
  19af71ea
- Test on benzene with PBC by repeating box (#216) · 65fb08d9
  Gao, Xiang authored Apr 23, 2019
  
  65fb08d9
- Add Benzene and Tripeptide MD trajectory to unit test (#213) · ba02a674
  Gao, Xiang authored Apr 23, 2019
  
  ba02a674
08 Apr, 2019 1 commit
- Remove unnecessary molecule index (#206) · bacde2e7
  Gao, Xiang authored Apr 08, 2019
  
  bacde2e7
07 Apr, 2019 1 commit
- Added finite differences gradient check for aev_computer. (#200) · bc4ab994
  Kevin Ryan authored Apr 07, 2019
  
  bc4ab994
06 Apr, 2019 1 commit
- Completely rewrite AEVComputer (#197) · 35531421
  Gao, Xiang authored Apr 06, 2019
  
  35531421
24 Mar, 2019 1 commit
- Config flake8 and fix may linter errors (#198) · bc5f4312
  Gao, Xiang authored Mar 24, 2019
  
  bc5f4312
04 Mar, 2019 1 commit
- Move more computation ouside AEVComputer (#179) · e0411f49
  Gao, Xiang authored Mar 04, 2019
  
  e0411f49
12 Dec, 2018 1 commit
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
27 Oct, 2018 1 commit
- ASE neighborlist computer (#120) · 84fc8d80
  Gao, Xiang authored Oct 26, 2018
  
  84fc8d80
06 Sep, 2018 1 commit
- Make Container able to handle aev cache, add benchmark for aev cache (#90) · 51cab350
  Gao, Xiang authored Sep 06, 2018
  
  51cab350
31 Aug, 2018 1 commit
- command line tool to precompute aevs (#83) · 83248cf1
  Gao, Xiang authored Aug 31, 2018
  
  83248cf1
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
22 Aug, 2018 1 commit
- 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
08 Aug, 2018 1 commit
- fix sort_by_species (#57) · 5bb66915
  Gao, Xiang authored Aug 07, 2018
  
  5bb66915
02 Aug, 2018 1 commit
- remove explicit device and dtype (#44) · d3ae0788
  Gao, Xiang authored Aug 02, 2018
  
  d3ae0788
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