From 961fa95f614114b7fd4c8b0c502a72caa4d32441 Mon Sep 17 00:00:00 2001 From: daniel Date: Mon, 6 Jul 2020 11:47:18 +0200 Subject: [PATCH] do not overwrite tmp pmfs --- adaptiveumbrella/wham2d.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/adaptiveumbrella/wham2d.py b/adaptiveumbrella/wham2d.py index b112eac..7b2dda5 100644 --- a/adaptiveumbrella/wham2d.py +++ b/adaptiveumbrella/wham2d.py @@ -46,7 +46,7 @@ class WHAM2DRunner(UmbrellaRunner): def get_wham_output_file(self): """ Output file for wham-2d """ - return os.path.join(self.tmp_folder, 'freeenergy_tmp.dat') + return os.path.join(self.tmp_folder, f'{self.num_iterations}_freeenergy.dat') def get_wham_borders(self): """ we need to find dimensions for wham-2d calculations