GitLab

* Use PyTorch's TestCase to compare tensor

* save

* save

* save

* save

* save

* save

* save

* save

* save

* Update test_energies.py

* Update test_ase.py

* save

* flake8

* Remove test gradient from aev tests

* Add a dedicated test gradient for one model, and make it feasible

* add test_grad to unittests

* Add some comments and fix formatting

* flake8

* flake8

* remove unused var

* delete transform function, which was legacy from old pytorch probably

* Delete random_skip function, which was unused

* Allow testNeuroChem to use cuda if available, which makes it much faster

* small modification for consistency

* remove unused import

* simplify device call

* remove unused variable

* add main to test_grad

* 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

* Add element names to ANIModel

* nc trainer