Commits · 89ff3b461a20cd420347b48be55d81f8dd50d81c · OpenDAS / torchani

07 Nov, 2019 2 commits
- Remove python2 support from CI, _six, etc. (#370) · 89ff3b46
  Gao, Xiang authored Nov 07, 2019
```
* Remove python2 step 1

* badge

* Delete _six.py
```
  89ff3b46
- Simplify code using torch.triu_indices (#367) · ae2497de
  Gao, Xiang authored Nov 06, 2019
```
* Simplify code using torch.triu_indices

* Update aev.py
```
  ae2497de
06 Nov, 2019 7 commits
- Reduce flaky docs failures (#369) · 2ba9ae00
  Gao, Xiang authored Nov 06, 2019
  
  2ba9ae00
- 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
- Remove warning (#366) · 48d85fe1
  Gao, Xiang authored Nov 06, 2019
  
  48d85fe1
- Remove ignite from test requirements (#364) · 3fd9bec9
  Gao, Xiang authored Nov 05, 2019
  
  3fd9bec9
- Cleanup some junks inside ANIModel introduced due to JIT (#362) · be58b3fe
  Gao, Xiang authored Nov 05, 2019
  
  be58b3fe
- Remove AEV cacher (#361) · 86500df0
  Gao, Xiang authored Nov 05, 2019
```
* Remove AEV cacher

* more

* more

* more

* flake8

* further cleanup
```
  86500df0
- Don't hard code ensemble size (#352) · 7cdd405c
  Gao, Xiang authored Nov 05, 2019
```
* Don't hard code ensemble size

* flake8

* fix
```
  7cdd405c
05 Nov, 2019 4 commits
- Use enumerate to clean up ANIModel (#358) · b9422498
  Gao, Xiang authored Nov 05, 2019
  
  b9422498
- Run tests on merge master, and everyday 0:00 (#356) · 669f70a1
  Gao, Xiang authored Nov 05, 2019
```
* Run tests on merge master, and everyday 0:00

* test

* try

* use array

* test

* test

* test

* fix all

* push only on master
```
  669f70a1
- Bring new_zeros back (#353) · f12a27b4
  Gao, Xiang authored Nov 05, 2019
  
  f12a27b4
- Removing ignite (#354) · 123e4760
  Gao, Xiang authored Nov 05, 2019
```
* Remove ignite

* remove neurochem-test

* remove cache-aev
```
  123e4760
31 Oct, 2019 1 commit
- Fix CUDA support in AEVComputer (#350) · 566320ec
  Farhad Ramezanghorbani authored Oct 31, 2019
```
* fix cuda support

* Update aev.py
```
  566320ec
24 Oct, 2019 2 commits
- change event, push to pull_request (#348) · 38573358
  Farhad Ramezanghorbani authored Oct 24, 2019
  
  38573358
- Fix dtype in self_energies (#347) · 41aa0f46
  Farhad Ramezanghorbani authored Oct 24, 2019
```
* Update utils.py

* Update utils.py

* Update utils.py

* Update utils.py

* remove float32 dtypes from comp6.py
```
  41aa0f46
20 Oct, 2019 1 commit
- Update CODEOWNERS (#342) · e7af3cbd
  Farhad Ramezanghorbani authored Oct 20, 2019
```
add @IgnacioJPickering as a code owner for /torchani/data
```
  e7af3cbd
17 Oct, 2019 1 commit
- Fix CUDA support in ANIModel and EnergyShifter (#341) · 9036b443
  Farhad Ramezanghorbani authored Oct 17, 2019
```
* fix device type

* Update utils.py

* Update utils.py

fix typo!
```
  9036b443
16 Oct, 2019 2 commits
- Update __init__.py (#340) · 6ee36733
  Farhad Ramezanghorbani authored Oct 16, 2019
  
  6ee36733
- Fix bug in discarding outlier energy conformers (#334) · b8c2aa92
  Farhad Ramezanghorbani authored Oct 16, 2019
  
  b8c2aa92
15 Oct, 2019 2 commits
- Update CODEOWNERS (#337) · 10c723b1
  Farhad Ramezanghorbani authored Oct 15, 2019
```
add @yueyericardo as a code owner for /torchani/data
```
  10c723b1
- Update utils.py (#338) · 18e63f1c
  Farhad Ramezanghorbani authored Oct 15, 2019
  
  18e63f1c
14 Oct, 2019 3 commits
- Cleanup files for azure pipelines (#333) · 053f0863
  Gao, Xiang authored Oct 14, 2019
  
  053f0863
- Update badge for deployment (#332) · 9720a10a
  Gao, Xiang authored Oct 14, 2019
  
  9720a10a
- Deploy scripts using GitHub Actions (#331) · 9624bba7
  Gao, Xiang authored Oct 14, 2019
```
* deploy to aiqm/torchani-test-docs for testing

* Deploy to test PyPI on PR

* update

* fix tag version

* fix docs deploy format

* test

* fix

* deploy docs on release

* update

* deploy pypi

* update readme
```
  9624bba7
10 Oct, 2019 1 commit
- Add example for using TorchScript (#328) · 4bacf402
  Gao, Xiang authored Oct 10, 2019
  
  4bacf402
09 Oct, 2019 3 commits
- Add unit test for builtin models (#327) · 3132928c
  Gao, Xiang authored Oct 09, 2019
```
* Add unit test for builtin models

* flake8
```
  3132928c
- Add force to unittest of JIT (#326) · 273c9fd6
  Gao, Xiang authored Oct 09, 2019
  
  273c9fd6
- [JIT] Add TorchScript Compatibility for ANIModel and Ensemble (#307) · a1adceb0
  Farhad Ramezanghorbani authored Oct 09, 2019
```
* add test for scripted ensemble

* use torchani.nn.Sequential

* change OrderedDict to module list

* fix

* fix nn.py

* try more fix

* try

* more

* more

* fix more

* rename

* bring ensemble back

* make ANIModel iterable
```
  a1adceb0
01 Oct, 2019 1 commit
- Add script for profiling training on NVIDIA GPU using Nsight System (#325) · b59551d8
  Gao, Xiang authored Oct 01, 2019
  
  b59551d8
24 Sep, 2019 2 commits

Keep in-progress jobs once a test fails in Actions (#324) · a94a2673

Farhad Ramezanghorbani authored Sep 24, 2019

* Keep in-progress jobs once a test fails in Actions

By default, GitHub cancels all in-progress jobs if any `matrix` jobs fail in Actions. This PR will change the default to let all tests running in case one of them fails.

* Update unittest.yml

* Update unittest.yml

a94a2673

fix unittest.yaml (#323) · 01bb50ce
Gao, Xiang authored Sep 24, 2019

01bb50ce

23 Sep, 2019 8 commits

Reduce test latency (#319) · f9b074ce

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

* split

* split

* fix

* fix

* -v

* more

* more

* fix

* fix

* flake8

* transform

* reduce testBenzeneMD

* version

* reduce number of epoches

* further reduce time

* Update docs.yml

f9b074ce

Add GitHub Actions badges (#322) · 48846357
Farhad Ramezanghorbani authored Sep 23, 2019
```
* Add GitHub Actions badges

This PR is to fix #320

* Update README.md

* Update README.md
```
48846357

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

Move python2 check to GitHub Actions (#318) · f52bba7b

Gao, Xiang authored Sep 22, 2019

* Move python2 check to GitHub Actions

* Delete python2.yml

* Rename azure/install_dependencies_python2.sh to ci/install_dependencies_python2.sh

f52bba7b

Move submodules check to GitHub Actions (#313) · 3018a82b

Gao, Xiang authored Sep 22, 2019

* Create runnable_submodules.yml

* Delete runnable_submodules.yml

* Update runnable_submodules.yml

3018a82b

Move tools check to GitHub Actions (#314) · 0c425508
Gao, Xiang authored Sep 22, 2019
```
* Move tools check to GitHub Actions

* Delete tools.yml
```
0c425508

Move docs to github actions (#310) · ae8c5db4

Gao, Xiang authored Sep 22, 2019

* Move docs to github actions

* Delete docs.yml

* Create install_dependencies.sh (#311)

* Rename install_dependencies.sh to ci/install_dependencies.sh

* +x

ae8c5db4

Move flake8 check to github actions (#309) · 9014a9fa

Gao, Xiang authored Sep 22, 2019

* Update and rename pythonpackage.yml to flake8.yml

* Delete flake8.yml

* Update flake8.yml

9014a9fa