Commits · 32e00bf3938a472c87d84012a68dc76b79850303 · OpenDAS / torchani

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
09 Apr, 2019 1 commit
- reduce time on neurochem trainer on CI (#208) · a9df4b41
  Gao, Xiang authored Apr 09, 2019
  
  a9df4b41
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
23 Mar, 2019 2 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
04 Mar, 2019 1 commit
- Move more computation ouside AEVComputer (#179) · e0411f49
  Gao, Xiang authored Mar 04, 2019
  
  e0411f49
11 Jan, 2019 1 commit
- Fix ASE interface when box size is 0 (#165) · 391a672c
  Gao, Xiang authored Jan 11, 2019
  
  391a672c
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
09 Dec, 2018 1 commit
- Add dependency of pytorch and ignite back (#145) · 8bc1f96a
  Gao, Xiang authored Dec 09, 2018
```
* fix lfs

* dependency on  pytorch-ignite-nightly
```
  8bc1f96a
23 Nov, 2018 1 commit

Added a yaml construct method for Trainer (#144) · c5cfa898

Stefan Doerr authored Nov 23, 2018

* added a yaml construct method for Trainer

* used safe_load

* reformatted the yaml structure to use the same _construct method

* added test for YAML config loader

* added pyyaml dep

c5cfa898

30 Oct, 2018 3 commits
- Test non-rectangular PBC (#139) · cf192be4
  Gao, Xiang authored Oct 30, 2018
  
  cf192be4
- Code quality improvements (#137) · 63cae6a0
  Gao, Xiang authored Oct 30, 2018
  
  63cae6a0
- Test boundary see each other (#128) · 12c846d2
  Gao, Xiang authored Oct 29, 2018
  
  12c846d2
29 Oct, 2018 1 commit
- More test for ASE (#125) · 69168662
  Gao, Xiang authored Oct 29, 2018
  
  69168662
28 Oct, 2018 2 commits
- ASE examples (#122) · 06cd86db
  Gao, Xiang authored Oct 28, 2018
  
  06cd86db
- Fix autograd for ASE calculator (#123) · 76646a9c
  Gao, Xiang authored Oct 28, 2018
  
  76646a9c
27 Oct, 2018 1 commit
- ASE neighborlist computer (#120) · 84fc8d80
  Gao, Xiang authored Oct 26, 2018
  
  84fc8d80
06 Oct, 2018 1 commit
- Misc improvements (#117) · 39137175
  Gao, Xiang authored Oct 05, 2018
  
  39137175
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
04 Sep, 2018 1 commit
- Support caching AEVs into disk (#88) · bfc04ac8
  Gao, Xiang authored Sep 04, 2018
  
  bfc04ac8
31 Aug, 2018 1 commit
- command line tool to precompute aevs (#83) · 83248cf1
  Gao, Xiang authored Aug 31, 2018
  
  83248cf1
28 Aug, 2018 1 commit
- temporarily disable l2 support for now, planning to reenable it after adaw get... · 0ed9b3f3
  Gao, Xiang authored Aug 28, 2018
```
temporarily disable l2 support for now, planning to reenable it after adaw get merged into pytorch (#80)
```
  0ed9b3f3
27 Aug, 2018 1 commit
- test network architecture and trainer setups (#79) · bfa36346
  Gao, Xiang authored Aug 27, 2018
  
  bfa36346
26 Aug, 2018 1 commit
- NeuroChem trainer loader (#78) · 81c163e7
  Gao, Xiang authored Aug 26, 2018
  
  81c163e7
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
23 Aug, 2018 1 commit
- Improve training related API (#76) · 3cced1e6
  Gao, Xiang authored Aug 23, 2018
  
  3cced1e6
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
17 Aug, 2018 1 commit
- Split batch to avoid performance penalty on padding (#66) · 99c2c3dc
  Gao, Xiang authored Aug 17, 2018
  
  99c2c3dc
13 Aug, 2018 2 commits
- fix padding strip when batching (#65) · 22975fa7
  Gao, Xiang authored Aug 13, 2018
  
  22975fa7
- 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
- add TransformedLoss to allow adding non-linearity to computed loss (#61) · b63f6e40
  Gao, Xiang authored Aug 10, 2018
  
  b63f6e40