Commits · 8292fa97fa6ae20aa68c8dc6c5a47285ee52c859 · OpenDAS / torchani

13 Mar, 2020 1 commit

Fix periodic table index ase (#426) · 8292fa97

Ignacio Pickering authored Mar 13, 2020

* 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

8292fa97

12 Nov, 2019 1 commit

Allow passing pbc and cell to sequential, and simplify ASE interface (#386) · 1a2b4504

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

30 Apr, 2019 1 commit
- Add support for analytical stress (#218) · 32e00bf3
  Gao, Xiang authored Apr 30, 2019
```
* implement stress

* fix

* more

* Add analytical stress support
```
  32e00bf3
06 Apr, 2019 1 commit
- Completely rewrite AEVComputer (#197) · 35531421
  Gao, Xiang authored Apr 06, 2019
  
  35531421
23 Mar, 2019 1 commit
- Change default dtype of ase to float64 (#191) · 5bac472d
  Gao, Xiang authored Mar 23, 2019
  
  5bac472d
11 Jan, 2019 1 commit
- Fix ASE interface when box size is 0 (#165) · 391a672c
  Gao, Xiang authored Jan 11, 2019
  
  391a672c
30 Oct, 2018 2 commits
- Test non-rectangular PBC (#139) · cf192be4
  Gao, Xiang authored Oct 30, 2018
  
  cf192be4
- Test boundary see each other (#128) · 12c846d2
  Gao, Xiang authored Oct 29, 2018
  
  12c846d2
29 Oct, 2018 1 commit
- More test for ASE (#125) · 69168662
  Gao, Xiang authored Oct 29, 2018
  
  69168662
28 Oct, 2018 1 commit
- ASE examples (#122) · 06cd86db
  Gao, Xiang authored Oct 28, 2018
  
  06cd86db