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ruff fix conductivity
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htz1992213 committed Feb 5, 2024
1 parent a9dc5d9 commit 362fcb0
Showing 1 changed file with 7 additions and 5 deletions.
12 changes: 7 additions & 5 deletions mdgo/conductivity.py
Original file line number Diff line number Diff line change
@@ -1,19 +1,21 @@
# Copyright (c) Tingzheng Hou.
# Distributed under the terms of the MIT License.

"""
This module implements functions to calculate the ionic conductivity.
"""
"""This module implements functions to calculate the ionic conductivity."""

from __future__ import annotations

from typing import TYPE_CHECKING

import numpy as np
from MDAnalysis import AtomGroup, Universe
from scipy import stats
from tqdm.auto import tqdm

from mdgo.msd import msd_fft

if TYPE_CHECKING:
from MDAnalysis import AtomGroup, Universe

__author__ = "Kara Fong, Tingzheng Hou"
__version__ = "0.3.0"
__maintainer__ = "Tingzheng Hou"
Expand Down Expand Up @@ -51,7 +53,7 @@ def calc_cond_msd(
anion_list = anions.split("residue")
# compute sum over all charges and positions
qr = []
for ts in tqdm(u.trajectory[run_start:]):
for _ts in tqdm(u.trajectory[run_start:]):
qr_temp = np.zeros(3)
for anion in anion_list:
qr_temp += anion.center_of_mass() * anion_charge
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