Add Packmol to dependencies (#773)

mattwthompson · web-flow · commit 863f0f94905d · 2026-05-27T16:04:05.000-05:00
Add back AmberTools

Just use Amber's Packmol

Update
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -18,6 +18,7 @@ dependencies:
     # Standard dependencies
   - openff-toolkit
   - openff-interchange >=0.5.1
+  - ambertools
   - openmm
   - pymbar
   - dask >=2.7.0
