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