GitLab

* Use PyTorch's TestCase to compare tensor

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* Update test_energies.py

* Update test_ase.py

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* flake8

* Remove everything about chunking

* aev.py

* neurochem trainer

* training-benchmark-nsys-profile.py

* fix eval

* training-benchmark.py

* nnp_training.py

* flake8

* nnp_training_force.py

* fix dtype of species

* fix

* flake8

* requires_grad_

* git ignore

* fix

* original

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* fix

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* collate

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* no len

* float

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* fix mypy

* don't remove outliers

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* fix

* flake8

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* fix

* flake8

* docs

* more docs

* fix test_data

* remove test_data_new

* 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>