GitLab

* Accerate angular AEV computation and reduce memory cost

* reduce number of elementwise product

* outlier removal process fixed

* remove outlier energies if exist

* Support len in ChemicalSymbolsToInts

* fix

* flake8

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

* Update nnp_training to have identical setup to NC

* fix

* add LR decay scheduler for both optimizers

* fix

* update example files

* fix

* fix

* Update nnp_training to have identical setup to NC

* fix

* add LR decay scheduler for both optimizers

* fix

* Port to torch.bool data type where it should be

* more

* more

* fix snoop

* hopefully fixed

* fix ignite

* remove snoop

* flake8

* Fix pyanitools docstrings

* Make offending ignite docstring raw

* Make flake8 happy

* Update ase.py

* Update ase.py

* Support 0 molecule subsets when loading dataset

* fix

* fix

* using least-squares to compute atomic self energies from the dataset

* self atomic energy calculation in the example training file

* Change unidiomatic type calls to isinstance and remove deprecated h5py operator

* Add whitespace after , to make flake8 happy

Being 1 does not work well

@farhadrgh Please review and merge

Hi @farhadrgh, I am adding you as a code owner of `/torchani/data` since you have experience on this. Later I will request your review if there are PR changing that part.