Commits · 2ad4126fcba61ed039a21c19e73713d33716243f · OpenDAS / torchani

17 May, 2019 1 commit

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model,... · 2ad4126f

Gao, Xiang authored May 16, 2019

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model, remove h5py and ignite from dependencies, rename MAEMetric -> MaxAEMetric, use torch.utils.tensorboard to replace tensorboardX (#224)

2ad4126f

23 Mar, 2019 1 commit
- Tools for COMP6 benchmark (#196) · f149f6e1
  Gao, Xiang authored Mar 23, 2019
  
  f149f6e1
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 Dec, 2018 1 commit
- Update deploy-pypi.yml (#160) · 7b41f85f
  Gao, Xiang authored Dec 19, 2018
  
  7b41f85f
17 Dec, 2018 2 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
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 1 commit
- 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 4 commits
- 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
- Fix azure build, part 2 (#136) · 45252be6
  Gao, Xiang authored Oct 30, 2018
  
  45252be6
- Make azure work, step 1 (#135) · 36457f2e
  Gao, Xiang authored Oct 30, 2018
  
  36457f2e
- Setup azure pipeline (#134) · 9719edb1
  Gao, Xiang authored Oct 30, 2018
  
  9719edb1