From 33de6fd3ecb9cc377534046fc54d2a7a5cc92506 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 1 Oct 2024 07:32:05 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 openfe_gromacs/protocols/gromacs_md/md_methods.py  | 12 +++++++++---
 openfe_gromacs/protocols/gromacs_md/md_settings.py |  2 +-
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/openfe_gromacs/protocols/gromacs_md/md_methods.py b/openfe_gromacs/protocols/gromacs_md/md_methods.py
index 350ed0d..54b9ecd 100644
--- a/openfe_gromacs/protocols/gromacs_md/md_methods.py
+++ b/openfe_gromacs/protocols/gromacs_md/md_methods.py
@@ -925,7 +925,9 @@ def _execute(
             output_dict["edr_em"] = shared_basepath / output_settings_em.edr_file
             output_dict["log_em"] = shared_basepath / output_settings_em.log_file
             output_dict["cpt_em"] = shared_basepath / output_settings_em.cpt_file
-            output_dict["grompp_mdp_em"] = shared_basepath / output_settings_em.grompp_mdp_file
+            output_dict["grompp_mdp_em"] = (
+                shared_basepath / output_settings_em.grompp_mdp_file
+            )
 
         # ToDo: Should we disallow running MD without EM?
         # Run NVT
@@ -962,7 +964,9 @@ def _execute(
             output_dict["edr_nvt"] = shared_basepath / output_settings_nvt.edr_file
             output_dict["log_nvt"] = shared_basepath / output_settings_nvt.log_file
             output_dict["cpt_nvt"] = shared_basepath / output_settings_nvt.cpt_file
-            output_dict["grompp_mdp_nvt"] = shared_basepath / output_settings_nvt.grompp_mdp_file
+            output_dict["grompp_mdp_nvt"] = (
+                shared_basepath / output_settings_nvt.grompp_mdp_file
+            )
 
         # Run NPT MD simulation
         if sim_settings_npt.nsteps > 0:
@@ -1002,6 +1006,8 @@ def _execute(
             output_dict["edr_npt"] = shared_basepath / output_settings_npt.edr_file
             output_dict["log_npt"] = shared_basepath / output_settings_npt.log_file
             output_dict["cpt_npt"] = shared_basepath / output_settings_npt.cpt_file
-            output_dict["grompp_mdp_nvt"] = shared_basepath / output_settings_nvt.grompp_mdp_file
+            output_dict["grompp_mdp_nvt"] = (
+                shared_basepath / output_settings_nvt.grompp_mdp_file
+            )
 
         return output_dict
diff --git a/openfe_gromacs/protocols/gromacs_md/md_settings.py b/openfe_gromacs/protocols/gromacs_md/md_settings.py
index d22acdb..f6a5e0b 100644
--- a/openfe_gromacs/protocols/gromacs_md/md_settings.py
+++ b/openfe_gromacs/protocols/gromacs_md/md_settings.py
@@ -267,7 +267,7 @@ class OutputSettings(SettingsBaseModel):
     """
     grompp_mdp_file: str = "mdout_em.mdp"
     """
-    Filename for the mdp file that gmx grompp outputs. This file contains 
+    Filename for the mdp file that gmx grompp outputs. This file contains
     comment lines, as well as the input that gmx grompp has read.
     Default 'mdout_em.mdp'
     """