Merge pull request #10 from choderalab/clean-deps

Cleaning imports and adding dependencies
OpenFreeEnergy · Dec 7, 2023 · e01057c · e01057c
2 parents 6c17003 + 05ab4bc
commit e01057c
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diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -1,12 +1,14 @@
 name: feflow-test
 channels:
   - conda-forge
-  - defaults
 dependencies:
     # Base depends
-  - gufe
+  - gufe >=0.9.5
+  - numpy
   - openfe  # TODO: Remove once we don't depend on openfe
-  - pip
+  - openff-units
+  - openmm
+  - pymbar <4
   - pydantic=1  # TODO: Modify when we support pydantic 2
   - python
 

diff --git a/feflow/protocols/nonequilibrium_cycling.py b/feflow/protocols/nonequilibrium_cycling.py
@@ -119,9 +119,7 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs):
             trajectory coordinates for systems A and B.
         """
         # needed imports
-        import numpy as np
         import openmm
-        import openmm.unit as openmm_unit
         from openff.units.openmm import ensure_quantity
         from openmmtools.integrators import PeriodicNonequilibriumIntegrator
         from gufe.components import SmallMoleculeComponent