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Cleaning imports and adding dependencies #10

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merged 5 commits into from
Dec 7, 2023
Merged

Cleaning imports and adding dependencies #10

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1aa4202
Cleaning imports and adding dependencies
ijpulidos Nov 8, 2023
1fee495
Merge branch 'main' into clean-deps
ijpulidos Dec 7, 2023
0180d13
Removing unneeded channel
ijpulidos Dec 7, 2023
2e93f48
Update devtools/conda-envs/test_env.yaml
ijpulidos Dec 7, 2023
05ab4bc
minimum supported gufe
ijpulidos Dec 7, 2023
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6 changes: 4 additions & 2 deletions devtools/conda-envs/test_env.yaml
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Original file line number Diff line number Diff line change
@@ -1,12 +1,14 @@
name: feflow-test
channels:
- conda-forge
- defaults
dependencies:
# Base depends
- gufe
- numpy
- openfe # TODO: Remove once we don't depend on openfe
- pip
- openff-units
- openmm
- pymbar
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- pydantic=1 # TODO: Modify when we support pydantic 2
- python

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2 changes: 0 additions & 2 deletions feflow/protocols/nonequilibrium_cycling.py
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Expand Up @@ -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
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