tests/test_structure_optim.py · 1a2b450477ce4f1f419ad0c8d6e8fdcb16e4d1e6 · OpenDAS / torchani

Gao, Xiang authored Nov 12, 2019

* Allow passing pbc and cell to sequential

* revert

* Simplify ase interface

* fix

* fix

* fix

* flake8

* Update ase.py

* fix

1a2b4504

test_structure_optim.py 1.37 KB