Commits

Commits on Apr 19, 2024

include date in cache key (#204 )
mikemhenry
committedApr 19, 2024

Commits on Sep 22, 2023

Release 0.3.2 (#188 )
mikemhenry
committedSep 22, 2023

Commits on Sep 21, 2023

Test newest DGL Version (#186 )
mikemhenry
committedSep 21, 2023

Commits on Sep 6, 2023

Instructions on loading local model (#183 )
ijpulidos
committedSep 6, 2023

Commits on Aug 21, 2023

Branch to update to new dgl version (#179 )
mikemhenry
committedAug 21, 2023

Commits on Jul 24, 2023

Add docker and apptainer image building on demand (#176 )
mikemhenry
committedJul 24, 2023

Commits on Jul 16, 2023

[WIP] Installation Guide Update (#175 )
mikemhenry
committedJul 16, 2023

Commits on Jul 14, 2023

using to_homogeneous instead of the old deprecated name. (#173 )
ijpulidos
committedJul 14, 2023
first pass at model fetch (#172 )
mikemhenry
committedJul 14, 2023

Commits on Jul 13, 2023

Update README.md
mikemhenry
committedJul 13, 2023
speed up and improve CI and update readme (#169 )
mikemhenry
committedJul 13, 2023
Merge pull request #167 from choderalab/feat/use_RTD_for_docs
yuanqing-wang
committedJul 13, 2023
Merge branch 'master' into feat/use_RTD_for_docs
mikemhenry
committedJul 13, 2023
Remove old way of building the docs
mikemhenry
committedJul 13, 2023
Merge pull request #166 from choderalab/fix-load-older-openff-mols
yuanqing-wang
committedJul 13, 2023
Adding off toolkit 0.10.6 mol json file
ijpulidos
committedJul 13, 2023

Commits on Jul 12, 2023

don't fail on the 350 warnings
mikemhenry
committedJul 12, 2023
set en as language
mikemhenry
committedJul 12, 2023
Fix previous test save and load...!!
ijpulidos
committedJul 12, 2023
Test load from older openff-toolkit
ijpulidos
committedJul 12, 2023
bump ci
mikemhenry
committedJul 12, 2023
bump ci
mikemhenry
committedJul 12, 2023
switch to RTD
mikemhenry
committedJul 12, 2023
create hierarchy_schemes key if not present
ijpulidos
committedJul 12, 2023
Changed default charge method to nn. (#142 )

committedJul 12, 2023
Improved deployment testing with different charge-method options (#164 )
ijpulidos
committedJul 12, 2023

Commits on Jul 11, 2023

add comment to why some input features were commented out (#163 )

kntkb
and
ijpulidos
committedJul 11, 2023
update default openff when creating system from graph (fix #160 ) (#161 )
kntkb
committedJul 11, 2023

Commits on Jun 5, 2023

Merge pull request #157 from choderalab/fix/apply-improper-torsion
kntkb
committedJun 5, 2023

Commits on May 26, 2023

fix Sequential docstring in sequential.py
kntkb
committedMay 26, 2023
change default improper multiplicity to n=1,2
kntkb
committedMay 26, 2023

Commits on May 17, 2023

Merge pull request #155 from mattwthompson/support-off-011-012
yuanqing-wang
committedMay 17, 2023

Commits on May 14, 2023

Skip OpenEye just in case tests still run
mattwthompson
committedMay 14, 2023
Support openff-toolkit >=0.12
mattwthompson
committedMay 14, 2023

Commits on May 1, 2023

temporal fix to allow improper torsions with n=2 multiplicity
kntkb
committedMay 1, 2023