From cfce28f7f6eebfe88088580bc07cd2f46b840a3a Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Mon, 6 Jan 2025 15:26:24 -0800 Subject: [PATCH] move import to speed up cli --- openfecli/commands/gather.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfecli/commands/gather.py b/openfecli/commands/gather.py index a3476b400..d1beab807 100644 --- a/openfecli/commands/gather.py +++ b/openfecli/commands/gather.py @@ -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 from openfecli import OFECommandPlugin from openfecli.clicktypes import HyphenAwareChoice @@ -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)