GitLab

* Try latest ASE

Just to see if ASE fixes its bug

* fix

* add mypy

* update

* fix

* only core

* add badge

* try

* Use namedtuple to improve API

* improve

* Fix race condition in test docs deploy

* try

* fix

* fix

* try

* fix

* __constants__ is deprecated

* commit

* Use modern type annotations for utils.py

* update (#377)

* Remove python2 support from CI, _six, etc. (#370)

* Remove python2 step 1

* badge

* Delete _six.py

* Simplify triple_by_molecule (#368)

* Simplify triple_by_molecule

* fix

* fix

* fix

* Use @ syntax (#371)

* Use modern type annotations for nn.py (#373)

* Use modern type annotations for nn.py

* flake8

* Use modern type annotations for models.py (#374)

* Use modern type annotations for aev.py

* commit

* Use modern type annotations for nn.py

* flake8

* Simplify triple_by_molecule

* fix

* fix

* fix

* Remove python2 step 1

* badge

* Delete _six.py

* Simplify code using torch.triu_indices

* Update aev.py

* Change homepage url

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

* Update setup.py

* Remove AEV cacher

* more

* more

* more

* flake8

* further cleanup

* Don't hard code ensemble size

* flake8

* fix

* Run tests on merge master, and everyday 0:00

* test

* try

* use array

* test

* test

* test

* fix all

* push only on master

* Remove ignite

* remove neurochem-test

* remove cache-aev

* fix cuda support

* Update aev.py

* Update utils.py

* Update utils.py

* Update utils.py

* Update utils.py

* remove float32 dtypes from comp6.py

add @IgnacioJPickering as a code owner for /torchani/data

* fix device type

* Update utils.py

* Update utils.py

fix typo!

add @yueyericardo as a code owner for /torchani/data

* 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

* Add unit test for builtin models

* flake8