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* bypass slow code

* delete reference to all_atoms which was unused

* delete whitespace

* make flake8 happy

* rerun

* actual change was off

* typo did not turn on bypassing code

This PR resolves #415
Thanks @mhellstr for pointing it out

* try

* try

* try

* fix

* fix

* Delete pad from utils

* Delete pad_species
Co-authored-by: Farhad Ramezanghorbani <farhadrgh@users.noreply.github.com>
Co-authored-by: Gao, Xiang <qasdfgtyuiop@gmail.com>

* Add force constants, reduced masses and normalized normal modes to vibrational analysis

* Formatting to make flake8 happy

* nvidia profiling for md

* 1 model

* hook functions

* Update md-benchmark-nsys-profile.py

* nvidia profiling for md

* 1 model

* Add Python 3.8 to CI

* only oldest + latest
Co-authored-by: Farhad Ramezanghorbani <farhadrgh@users.noreply.github.com>

* Improvements on docs

* Add tips

* add example to customize JIT models

* cleanup

* fix list

* Update jit.py

* Support jit hessian

* fix

* fix

* Add badge to display stable torch compatibility

* more

* more

* don't run on PR

* nl

* Support  periodic table Indexing in builtin models

* flake8

* more

* fix

* fix cuda

* Add element names to ANIModel

* nc trainer

Add helper module to convert species from element id in periodic table to 0, 1, 2, 3, ... format (#396)

* Init

* fix test

* flake8

* try fix

* Fix stupidity of len(self)

This is copy-pasted from https://github.com/aiqm/torchani/blob/master/.github/workflows/deploy-test-pypi.yml but I forgot to update it...

We should use the tag created on GitHub, not add a new tag named after date

* clean up py2 in setup.py

* Update setup.py

* Use type inference of arange to clean up code

* commit

* Allow passing pbc and cell to sequential

* revert

* Simplify ase interface

* fix

* fix

* fix

* flake8

* Update ase.py

* fix

* 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