From 1486dda64dd27f859015a7bb7c32e548c8a00b72 Mon Sep 17 00:00:00 2001 From: Samantha Cox Date: Fri, 1 Nov 2024 00:22:29 -0700 Subject: [PATCH] line too long --- .../base_tools/simulation_tools/setup_and_run.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py index 2cb31855..a71552a3 100644 --- a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py +++ b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py @@ -273,11 +273,14 @@ def setup_system(self): PME, ]: if self.sim_params["Ensemble"] == "NPT": - pressure = self.int_params.get("Pressure", 1.0) - + pressure = self.int_params.get("Pressure", 1.0) + if "Pressure" not in self.int_params: - print("Warning: 'Pressure' not provided. Using default pressure of 1.0 atm.") - + print( + "Warning: 'Pressure' not provided. ", + "Using default pressure of 1.0 atm.", + ) + self.system.addForce( MonteCarloBarostat( pressure,