do not overwrite tmp pmfs

2020-07-06 11:47:18 +02:00
parent 4f38e2a780
commit 961fa95f61
1 changed files with 1 additions and 1 deletions
--- 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