From 19ea0e0824915aeca52f0de727e218f56e8036e5 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Fri, 7 Feb 2025 17:43:56 +0100 Subject: [PATCH] flake8 --- tools/make_mat/make_mat.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/tools/make_mat/make_mat.py b/tools/make_mat/make_mat.py index 1ea7f08e..6df5faeb 100644 --- a/tools/make_mat/make_mat.py +++ b/tools/make_mat/make_mat.py @@ -16,7 +16,6 @@ import parmed as pmd import time import warnings -import gzip import tarfile import h5py from scipy.special import logsumexp @@ -656,7 +655,6 @@ def main_routine(mol_i, mol_j, topology_mego, topology_ref, molecules_name, pref # create dictionary with ref_ai to ri ref_ai_to_ri_i = dict(zip(topology_df_i["ref_ai"], topology_df_i["ref_ri"])) ref_ai_to_ri_j = dict(zip(topology_df_j["ref_ai"], topology_df_j["ref_ri"])) - index_ai_to_ri_j = {k: v for k, v in enumerate(topology_df_j["ref_ri"])} # create a dictionary with ref_ri to ai as a list of ai ref_ri_to_ai_i = {f"{mol_i}_{ri}": [] for ri in topology_df_i["ref_ri"]} ref_ri_to_ai_j = {f"{mol_j}_{ri}": [] for ri in topology_df_j["ref_ri"]}