GitLab

* modifications to make tests faster

* Now ani1x is not loaded for any aev_computer necessary

* flake*

* Avoid test warnings by loading from json and setting initial velocities to a small number

* Avoid loading from cif in ManualMirror and Repeat also

* Add comments to clarify test_energies and delete unused variable

* Fix inaccurate comment

* Delete unused variable in test_ensemble

* Add comments and clarifications to test_ase

* flake8
Co-authored-by: Ignacio Pickering <ign.pickering@gmail.com>

* Add new test with hardcoded saes

* flake8

* fix bug introduced in previous commit

* cleanup after test_vibrational to avoid .pckl files everywhere

* only dump test_neurochem's runs into torchani/tests

* avoid runs inside tests/

* Add coverage to gitignore

* consts is unnecessary here

* Improve new dataset API

* Improve more on new dataset API

* fix

* fix reentrance

* Allow all intermediate state of transformation to be reentered

* Add length inference

* fix

* split by ratio

* add dataloader example

* add test for data loader

* 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

* fix

* fix

* fix

* fix

* save

* save

* save

* save

* save

* save

* save

* save

* save

* collate

* fix

* save

* fix

* save

* save

* fix

* save

* fix

* fix

* no len

* float

* save

* save

* save

* save

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* save

* fix

* save

* save

* save

* save

* fix

* fix

* fix

* fix mypy

* don't remove outliers

* save

* save

* save

* fix

* flake8

* save

* fix

* flake8

* docs

* more docs

* fix test_data

* remove test_data_new

* fix

* Remove AEV cacher

* more

* more

* more

* flake8

* further cleanup

rewrite unittests to completely remove dependency on NeuroChem