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Commits on Sep 22, 2023
Release 0.3.2 (#188)
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Commits on Sep 21, 2023
Test newest DGL Version (#186)
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Commits on Sep 6, 2023
Instructions on loading local model (#183)
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Commits on Aug 21, 2023
Branch to update to new dgl version (#179)
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Commits on Jul 24, 2023
Add docker and apptainer image building on demand (#176)
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Commits on Jul 16, 2023
[WIP] Installation Guide Update (#175)
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Commits on Jul 14, 2023
using `to_homogeneous` instead of the old deprecated name. (#173)
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first pass at model fetch (#172)
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Commits on Jul 13, 2023
Update README.md
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speed up and improve CI and update readme (#169)
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Merge pull request #167 from choderalab/feat/use_RTD_for_docs
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Merge branch 'master' into feat/use_RTD_for_docs
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Remove old way of building the docs
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Merge pull request #166 from choderalab/fix-load-older-openff-mols
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Adding off toolkit 0.10.6 mol json file
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Commits on Jul 12, 2023
don't fail on the 350 warnings
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set en as language
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Fix previous test save and load...!!
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Test load from older openff-toolkit
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bump ci
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bump ci
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switch to RTD
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create hierarchy_schemes key if not present
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Changed default charge method to nn. (#142)
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Improved deployment testing with different charge-method options (#164)
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Commits on Jul 11, 2023
add comment to why some input features were commented out (#163)
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update default openff when creating system from graph (fix #160) (#161)
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Commits on Jun 5, 2023
Merge pull request #157 from choderalab/fix/apply-improper-torsion
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Commits on May 26, 2023
fix Sequential docstring in sequential.py
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change default improper multiplicity to n=1,2
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Commits on May 17, 2023
Merge pull request #155 from mattwthompson/support-off-011-012
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Commits on May 14, 2023
Skip OpenEye just in case tests still run
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Support `openff-toolkit >=0.12`
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Commits on May 1, 2023
temporal fix to allow improper torsions with n=2 multiplicity
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Commits on Apr 26, 2023
Using modern openff-toolkit version
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