Commits · 14d2ef7088bfc68c25aa63f598c190c617d7edd5 · OpenDAS / torchani

10 May, 2019 1 commit
- Add support for analytical hessian and vibrational analysis (#222) · 14d2ef70
  Gao, Xiang authored May 10, 2019
  
  14d2ef70
02 May, 2019 1 commit
- improve analytical stress (#220) · 0f006b3b
  Gao, Xiang authored May 02, 2019
  
  0f006b3b
30 Apr, 2019 1 commit
- Add support for analytical stress (#218) · 32e00bf3
  Gao, Xiang authored Apr 30, 2019
```
* implement stress

* fix

* more

* Add analytical stress support
```
  32e00bf3
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
22 Apr, 2019 4 commits
- Write wrapped position to atoms (#215) · db36c1a0
  Gao, Xiang authored Apr 22, 2019
  
  db36c1a0
- Map atoms to central cell before computing energy (#214) · 3596f612
  Gao, Xiang authored Apr 22, 2019
  
  3596f612
- Fix ase interface on GPU (#212) · 95c3206b
  Gao, Xiang authored Apr 21, 2019
  
  95c3206b
- Change comp6 script a bit (#211) · cbfbab3f
  Gao, Xiang authored Apr 21, 2019
  
  cbfbab3f
11 Apr, 2019 1 commit
- Use the new torch.unique_consecutive to speedup (#209) · 077c12b8
  Gao, Xiang authored Apr 11, 2019
  
  077c12b8
09 Apr, 2019 3 commits
- Tiny improvement (#205) · 276bc75b
  Gao, Xiang authored Apr 09, 2019
  
  276bc75b
- reduce time on neurochem trainer on CI (#208) · a9df4b41
  Gao, Xiang authored Apr 09, 2019
  
  a9df4b41
- Optimize sort and repeat_interleave in triple_by_molecule (#207) · 276a886d
  Gao, Xiang authored Apr 08, 2019
  
  276a886d
08 Apr, 2019 2 commits
- Remove unnecessary molecule index (#206) · bacde2e7
  Gao, Xiang authored Apr 08, 2019
  
  bacde2e7
- Use index_add_ to replace scatter_add (#204) · 1c0f0e76
  Gao, Xiang authored Apr 08, 2019
  
  1c0f0e76
07 Apr, 2019 3 commits
- Added finite differences gradient check for aev_computer. (#200) · bc4ab994
  Kevin Ryan authored Apr 07, 2019
  
  bc4ab994
- benchmark each function (#201) · 6e50a99e
  Gao, Xiang authored Apr 07, 2019
  
  6e50a99e
- Precompute default cells (#202) · 6f2a3d5f
  Gao, Xiang authored Apr 07, 2019
  
  6f2a3d5f
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
23 Mar, 2019 3 commits
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1
- Change default dtype of ase to float64 (#191) · 5bac472d
  Gao, Xiang authored Mar 23, 2019
  
  5bac472d
- fix deprecated in inference benchmark (#192) · e3096aa1
  Gao, Xiang authored Mar 23, 2019
  
  e3096aa1
13 Mar, 2019 1 commit
- use .item() instead of type cast (#188) · d6932a16
  Gao, Xiang authored Mar 13, 2019
```
Fixes: https://github.com/aiqm/torchani/issues/183
```
  d6932a16
07 Mar, 2019 1 commit
- JIT more (#180) · 55419dfa
  Gao, Xiang authored Mar 06, 2019
  
  55419dfa
04 Mar, 2019 7 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
- Clean wrong documents (#175) · e4994ad5
  Gao, Xiang authored Mar 04, 2019
  
  e4994ad5
- Remove dict comprehension and itertools from AEVComputer._assemble (#177) · 220982fb
  Gao, Xiang authored Mar 04, 2019
  
  220982fb
- More cleanup (#176) · ff1065ba
  Gao, Xiang authored Mar 04, 2019
  
  ff1065ba
- Code cleanups (#174) · 56eba454
  Gao, Xiang authored Mar 04, 2019
  
  56eba454
- Use & and | instead of + and * (#173) · 21fcd8f4
  Gao, Xiang authored Mar 04, 2019
  
  21fcd8f4
01 Mar, 2019 2 commits
- Fix python2 build and add readme (#172) · 7f4f0391
  Gao, Xiang authored Mar 01, 2019
  
  7f4f0391
- Python2 Inference Support (#171) · 923c8af4
  Gao, Xiang authored Mar 01, 2019
  
  923c8af4
20 Feb, 2019 1 commit
- Add ANI model zoo (#169) · 1b2faf43
  Gao, Xiang authored Feb 19, 2019
```
* add ANI model zoo

* Update cache_aev.py
```
  1b2faf43
14 Feb, 2019 1 commit

Added ANI-1ccx model with a similar loader to Builtins. (#167) · b3c7e0e3

Kevin Ryan authored Feb 14, 2019



* Added ANI-1ccx model with a similar loader to Builtins.

* Apply suggestions from code review
Co-Authored-By: LeanAndMean <40122815+LeanAndMean@users.noreply.github.com>

* Fixed linter errors.

b3c7e0e3

17 Jan, 2019 1 commit
- Use torch.combinations (#116) · 74221a98
  Gao, Xiang authored Jan 16, 2019
  
  74221a98
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