GitLab

* update

* rm

* update

* update

* update

* ase test atolerent

* 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

* 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>

* 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

* Allow easily loading individual models

* Hopefully make the tests a tiny bit faster by not loading the whole network each time

* Fix bug that prevented using ASE together with periodic_table_index

* ASE has to know if the model has PTI or not

* Allow for models that don't have a periodic_table_index attribute

* Allow passing pbc and cell to sequential

* revert

* Simplify ase interface

* fix

* fix

* fix

* flake8

* Update ase.py

* fix

* implement stress

* fix

* more

* Add analytical stress support