Skip to content

Tags: dominicrufa/torchani

Tags

0.7

Toggle 0.7's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Add vibrational mode support (aiqm#228)

0.6

Toggle 0.6's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Fix order of wrapping and strain (aiqm#221)

0.5

Toggle 0.5's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Add support for analytical stress (aiqm#218)

* implement stress

* fix

* more

* Add analytical stress support

0.4.2

Toggle 0.4.2's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Fix ase interface on GPU (aiqm#212)

0.4.1

Toggle 0.4.1's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Use the new torch.unique_consecutive to speedup (aiqm#209)

0.4

Toggle 0.4's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Completely rewrite AEVComputer (aiqm#197)

0.3.1

Toggle 0.3.1's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Fix python2 build and add readme (aiqm#172)

0.3

Toggle 0.3's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Add ANI model zoo (aiqm#169)

* add ANI model zoo

* Update cache_aev.py

0.2.2

Toggle 0.2.2's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Use torch.combinations (aiqm#116)

0.2.1

Toggle 0.2.1's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
Update deploy-pypi.yml (aiqm#160)