Commits · dec9c0ebfc0fcf1f5b79ea8962abccff80a9854f · OpenDAS / torchani

11 Nov, 2020 2 commits

Make CUDA extension TorchScript compatible (#527) · dec9c0eb

Gao, Xiang authored Nov 11, 2020

* Make CUDA extension TorchScript compatible

* save

* save

* fix

* save

* save

* save

* save

* Update install_dependencies.sh

* trigger ci

* save

* fix

* save

* save

* save

* save

* try

* fix

* revert

* save

* save

* mypy

dec9c0eb

Update setup.py (#529) · 0b354c1d
Richard Xue authored Nov 11, 2020

0b354c1d

07 Nov, 2020 1 commit

Add dummy cuda extension build (#521) · db9573ce

Gao, Xiang authored Nov 06, 2020



* Add dummy cuda extension build

* save

* run tests

* save

* fix

* pytorch cu110

* no vision

* save

* nl

* save

* save

* save

* save

* save

* save

* save

* autopep8

* more autopep8

* optional=True

* no todo

* fix

* refactor ci

* mypy

* save

* flake8

* os error

* Run cuaev test

* save

* clang format

* Delete delete-me.cu

* Search for cub in pytorch include paths

* nl

* instructions on test

* Add better handle cuaev install/not install

* test_cuaev.py

* clean

* fix
Co-authored-by: Farhad Ramezanghorbani <farhadrgh@users.noreply.github.com>

db9573ce

17 Jun, 2020 1 commit
- Update requirements (#486) · 356ccaa2
  Ignacio Pickering authored Jun 17, 2020
  
  356ccaa2
13 Nov, 2019 1 commit
- clean up py2 in setup.py (#390) · 93372134
  Gao, Xiang authored Nov 13, 2019
```
* clean up py2 in setup.py

* Update setup.py
```
  93372134
06 Nov, 2019 1 commit

Change homepage url (#363) · be31e248

Gao, Xiang authored Nov 06, 2019

* Change homepage url

I forgot to change that when I move it from zasdfgbm/torchani to aiqm/torchani...

* Update setup.py

be31e248

23 Sep, 2019 1 commit

Move unittest check to GitHub Actions (#317) · c67ec7de

Gao, Xiang authored Sep 23, 2019

* Move unittest check to GitHub Actions

Tests are parallelized

* Delete tests.yml

* Update setup.py

* Create test_requirements.txt

* Update unittest.yml

* Update unittest.yml

* Update README.md

* Delete install_dependencies.sh

* Delete install_dependencies_python2.sh

* Update unittest.yml

c67ec7de

22 Aug, 2019 1 commit

Fix dependency in setup.py: `torch-nightly` has been renamed to `torch` (#295) · 47c96afe

Gao, Xiang authored Aug 22, 2019

* Fix dependency in setup.py: `torch-nightly` has been renamed to `torch`

`torch-nightly` has been renamed to `torch`

* Update install_dependencies.sh

* Update install_dependencies_python2.sh

* Update deploy-docs.yml

* Update docs.yml

* Update tools.yml

* Update setup.py

* Update start.rst

* Update runnable_submodules.yml

* Update install_dependencies.sh

* Update install_dependencies_python2.sh

* Update start.rst

* Update README.md

* Update README.md

47c96afe

20 Aug, 2019 1 commit
- New dataset API, cached dataset and shuffled dataset (#284) · b9e2c259
  Richard Xue authored Aug 20, 2019
  
  b9e2c259
09 Aug, 2019 1 commit
- enable discription in pypi page (#285) · b2da3199
  Richard Xue authored Aug 09, 2019
```
https://pypi.org/project/torchani/
```
  b2da3199
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

04 Mar, 2019 1 commit
- Enable jit on some functions (#178) · 65bcbb45
  Gao, Xiang authored Mar 04, 2019
  
  65bcbb45
12 Dec, 2018 1 commit
- Automatic versioning (#152) · 91cec854
  Gao, Xiang authored Dec 12, 2018
  
  91cec854
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
30 Oct, 2018 3 commits
- 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
- Add test coverage (#129) · ed1c69df
  Gao, Xiang authored Oct 29, 2018
  
  ed1c69df
27 Oct, 2018 1 commit
- ASE neighborlist computer (#120) · 84fc8d80
  Gao, Xiang authored Oct 26, 2018
  
  84fc8d80
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
25 Aug, 2018 1 commit
- Docs improvements (#77) · 9cae6d3f
  Gao, Xiang authored Aug 24, 2018
  
  9cae6d3f
21 Aug, 2018 1 commit
- remove dependency on sphinx on setup.py (#69) · 61637872
  Gao, Xiang authored Aug 21, 2018
  
  61637872
31 Jul, 2018 1 commit
- working ignite and dataloader with simple examples (#21) · b3744935
  Gao, Xiang authored Jul 30, 2018
  
  b3744935
29 Jul, 2018 1 commit
- Add ignite API helpers, also temporarily disable JIT and python2 compatibiltiy (#29) · 18e4867d
  Gao, Xiang authored Jul 29, 2018
  
  18e4867d
21 Jul, 2018 1 commit
- rewrite unittests to completely remove dependency on NeuroChem (#2) · 83031ce1
  Gao, Xiang authored Jul 21, 2018
```
rewrite unittests to completely remove dependency on NeuroChem
```
  83031ce1
20 Jul, 2018 1 commit
- torchani 0.1 · 2359a387
  Xiang Gao authored Apr 01, 2018
  
  2359a387