GitLab

* 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>

* clean up py2 in setup.py

* Update setup.py

* Change homepage url

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

* Update setup.py

* 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

* 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

https://pypi.org/project/torchani/

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)

* fix lfs

* dependency on  pytorch-ignite-nightly

temporarily disable l2 support for now, planning to reenable it after adaw get merged into pytorch (#80)

rewrite unittests to completely remove dependency on NeuroChem