diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 01b5f14..7682b0c 100644 --- 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 index 7e8a0e2..ee908a5 100644 --- 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