Commits · 35531421897d4e7c5cff709fc20c5d5a93315bf8 · OpenDAS / torchani

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 3 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
- Some fixes on Windows (#161) · 06a6f381
  Gao, Xiang authored Jan 11, 2019
  
  06a6f381
02 Jan, 2019 1 commit
- Fix docs about installation (#163) · 36672712
  Gao, Xiang authored Jan 02, 2019
  
  36672712
20 Dec, 2018 1 commit
- Update deploy-pypi.yml (#160) · 7b41f85f
  Gao, Xiang authored Dec 19, 2018
  
  7b41f85f
17 Dec, 2018 3 commits
- Make PYPI deploy work (#159) · 02cbf03d
  Gao, Xiang authored Dec 17, 2018
  
  02cbf03d
- Initial step for PYPI deploy (#158) · 3d5a7b8a
  Gao, Xiang authored Dec 17, 2018
  
  3d5a7b8a
- Fix ASE interface docs (#157) · 1d7b3ffd
  Gao, Xiang authored Dec 16, 2018
  
  1d7b3ffd
16 Dec, 2018 3 commits
- Only trigger builds on master (#156) · faebfffa
  Gao, Xiang authored Dec 16, 2018
  
  faebfffa
- Make docs deploy work (#155) · 6dba0bee
  Gao, Xiang authored Dec 16, 2018
  
  6dba0bee
- Azure deploy github pages, initial step (#154) · dded5be0
  Gao, Xiang authored Dec 16, 2018
  
  dded5be0
12 Dec, 2018 4 commits
- Test on structural optimization (#153) · 7a3961ea
  Gao, Xiang authored Dec 12, 2018
  
  7a3961ea
- Remove MaxAE from TorchANI (#150) · 4eb539e7
  Gao, Xiang authored Dec 12, 2018
  
  4eb539e7
- Add 3D structures downloaded from NIST to unit test set (#146) · 2cc64cb7
  Gao, Xiang authored Dec 12, 2018
  
  2cc64cb7
- Automatic versioning (#152) · 91cec854
  Gao, Xiang authored Dec 12, 2018
  
  91cec854
11 Dec, 2018 2 commits
- Use ignite.contrib.handlers.ProgressBar (#151) · f73d8ae1
  Gao, Xiang authored Dec 11, 2018
  
  f73d8ae1
- Add LGTM status (#147) · fa852d5d
  Gao, Xiang authored Dec 11, 2018
  
  fa852d5d
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 2 commits
- Test non-rectangular PBC (#139) · cf192be4
  Gao, Xiang authored Oct 30, 2018
  
  cf192be4
- Set timeout for CI builds, increase print freq for ase example (#138) · d8168e7e
  Gao, Xiang authored Oct 30, 2018
```
Set timeout for CI builds, increase print freq for ase example
```
  d8168e7e