Commits · 0b3e26ee4bee8cbee8b3656dcab7e0020901eb6f · OpenDAS / torchani

11 Aug, 2019 1 commit
- Support len in ChemicalSymbolsToInts, len of it returns number of supported elements (#286) · 0b3e26ee
  Gao, Xiang authored Aug 11, 2019
```
* Support len in ChemicalSymbolsToInts

* fix

* flake8
```
  0b3e26ee
07 Aug, 2019 3 commits
- Remove the first layer's weight decay parameters of each atomic network (#279) · a2ba46e9
  Farhad Ramezanghorbani authored Aug 07, 2019
  
  a2ba46e9
- Adapt neurochem trainer to NC setup (#275) · 25dd28bb
  Farhad Ramezanghorbani authored Aug 07, 2019
  
  25dd28bb
- Add test for isolated atoms and large distances for 2 and 3 atoms (#274) · 347e845c
  Ignacio Pickering authored Aug 06, 2019
  
  347e845c
06 Aug, 2019 1 commit

Port to torch.bool data type where it should be (#278) · 6fe30cc9

Gao, Xiang authored Aug 06, 2019

* Port to torch.bool data type where it should be

* more

* more

* fix snoop

* hopefully fixed

* fix ignite

* remove snoop

* flake8

6fe30cc9

01 Aug, 2019 1 commit
- Replace BatchedANIDataset (#272) · a41cc8b7
  Ignacio Pickering authored Aug 01, 2019
  
  a41cc8b7
14 Jun, 2019 1 commit
- Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252) · cecaf992
  Ignacio Pickering authored Jun 14, 2019
  
  cecaf992
26 May, 2019 1 commit
- Refactor BatchedANIDataset and create API for splittting datasets (#237) · 14a62dc4
  Gao, Xiang authored May 25, 2019
  
  14a62dc4
25 May, 2019 1 commit
- Modify dataset API to allow atomic properties (#231) · 2ec2fb6d
  Gao, Xiang authored May 24, 2019
  
  2ec2fb6d
23 May, 2019 1 commit
- Support caching sparse representation of AEVs into disk (#230) · 4f63c32d
  Farhad Ramezanghorbani authored May 22, 2019
  
  4f63c32d
21 May, 2019 1 commit
- Add vibrational mode support (#228) · e88f6266
  Gao, Xiang authored May 21, 2019
  
  e88f6266
14 May, 2019 2 commits
- Fix benzene PBC MD test (#219) · 54ab56ee
  Gao, Xiang authored May 14, 2019
  
  54ab56ee
- Add support for weight decay (#223) · 71b9c75f
  Gao, Xiang authored May 14, 2019
  
  71b9c75f
10 May, 2019 1 commit
- Add support for analytical hessian and vibrational analysis (#222) · 14d2ef70
  Gao, Xiang authored May 10, 2019
  
  14d2ef70
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