Update for OpenFF-Units v0.1.7

GilsonLabUCSD / pAPRika

Advanced toolkit for binding free energy calculations

BSD 3-Clause "New" or "Revised" License

30 stars 14 forks source link

Update for OpenFF-Units v0.1.7 #177

Closed jeff231li closed 2 years ago

jeff231li commented 2 years ago

There is an API change with the latest openff-units so this PR updates paprika/restraints/openmm.py. I'm also pinning openff-units to version 0.1.7.

older versions
```
from openff.units.simtk import to_simtk
```

new version

from openff.units.openmm import to_openmm

jeff231li commented 2 years ago

I'll fix the pytests in another PR.

slochower commented 2 years ago

Some tests still failing?