From aa105ca4923d794d4908d5d61c6f3df41dbc6079 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Sat, 8 Jun 2024 10:28:23 +0100 Subject: [PATCH] Update script names --- simulations/scripts/run_non_adaptive_200ps.py | 4 ++-- simulations/scripts/run_non_adaptive_30ns.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/simulations/scripts/run_non_adaptive_200ps.py b/simulations/scripts/run_non_adaptive_200ps.py index cd8874c..f474cf3 100644 --- a/simulations/scripts/run_non_adaptive_200ps.py +++ b/simulations/scripts/run_non_adaptive_200ps.py @@ -6,10 +6,10 @@ def main() -> None: calc = a3.Calculation() calc.setup() - calc.run(adaptive=False, runtime=30) + calc.run(adaptive=False, runtime=0.2) calc.wait() calc.set_attr_values("_equilibrated", True) - calc.set_attr_values("_equil_time", 10) + calc.set_attr_values("_equil_time", 0) calc.analyse() calc.analyse_convergence() results_df = calc.get_results_df() diff --git a/simulations/scripts/run_non_adaptive_30ns.py b/simulations/scripts/run_non_adaptive_30ns.py index f5e4343..505d26b 100644 --- a/simulations/scripts/run_non_adaptive_30ns.py +++ b/simulations/scripts/run_non_adaptive_30ns.py @@ -6,10 +6,10 @@ def main() -> None: calc = a3.Calculation() calc.setup() - calc.run(adaptive=False, runtime=0.2) + calc.run(adaptive=False, runtime=30) calc.wait() calc.set_attr_values("_equilibrated", True) - calc.set_attr_values("_equil_time", 0) + calc.set_attr_values("_equil_time", 10) calc.analyse() calc.analyse_convergence() results_df = calc.get_results_df()