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do not overwrite tmp pmfs

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daniel
2020-07-06 11:47:18 +02:00
parent 4f38e2a780
commit 961fa95f61
1 changed files with 1 additions and 1 deletions
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adaptiveumbrella/wham2d.py
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@@ -46,7 +46,7 @@ class WHAM2DRunner(UmbrellaRunner):
def get_wham_output_file(self): def get_wham_output_file(self):
""" Output file for wham-2d """ """ 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): def get_wham_borders(self):
""" we need to find dimensions for wham-2d calculations """ we need to find dimensions for wham-2d calculations