GitLab

* init

* init

* double backward test

* fix doublebackward test

* add another test

* rm gaev

* radial done

* angular init

* angular done

* update

* force training benchmark

* format

* update

* benchmark

* update

* update

* clean redundancy codes

* update

* adapt review request

* update

* update

* update

* update

* update

* update

* fix

* fix

* cuAngularAEVs code deduplicate

* pairwise double backward

* cuRadialAEVs dedup

* pairwiseDistance dedup

* format

* readme build notes

* save

* update

* save

* save

* update

* fix

* save

* add equations on comments
Co-authored-by: Gao, Xiang <qasdfgtyuiop@gmail.com>

* update

* rm

* update

* update

* update

* ase test atolerent

* cuda port for aev computation

* benchmark, setup and import

* fix bug

* fix flake8 and jit

* fix collections.abc for python>3.7

* setup gitingore

* format code with formatter

* ignore more

* Use torch API to set streams

* Use pytorch's caching allocator

* empty line

* fix

* cuaev correntness testr, instruction of install on readme

* readme

* fix readme

* fix readme

* fix readme

* fix readme

* add usage in readme

* fix readme

* add test in readme

* fix readme

* -std=c++14

* bug fix - add async data copy

* bug fix - add missing stream sync

* code refactor and cosmetic changes

* aev benchmark for big protein

* remove mdtraj

* remove print

* move pdb to dataset folder

* cosmetic changes

* Move torchani/extensions -> torchani/cuaev

* clang-format -i

* cleanup

* return aev from cuComputeAEV

* Update aev.py

* Update aev.py

* fix flake8

* fix LGTM unused local variable

* clang-format

* fix

* save

* install change
Co-authored-by: richard <yueyericardo@gmail.com>
Co-authored-by: Xiang Gao <qasdfgtyuiop@gmail.com>