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move import to speed up cli #1066

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merged 2 commits into from
Jan 8, 2025
Merged

move import to speed up cli #1066

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move import to speed up cli
atravitz Jan 6, 2025
cdc9c4e
Merge branch 'main' into move_imports
atravitz Jan 7, 2025
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4 changes: 2 additions & 2 deletions openfecli/commands/gather.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,6 @@
from typing import Callable, Literal
import warnings

from openfe.protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocolResult as rfe_result
from openfe.protocols import openmm_rfe
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this is deleted because I realized it's unused.

from openfecli import OFECommandPlugin
from openfecli.clicktypes import HyphenAwareChoice

Expand Down Expand Up @@ -204,6 +202,8 @@ def _parse_raw_units(results: dict) -> list[tuple]:

def _get_ddgs(legs:dict, error_on_missing=True):
import numpy as np
from openfe.protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocolResult as rfe_result

DDGs = []
for ligpair, vals in sorted(legs.items()):
set_vals = set(vals)
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