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lines changed Original file line number Diff line number Diff line change @@ -306,12 +306,11 @@ def main():
306306 try :
307307 if rank == 0 :
308308 for j in range (len (swap_list )):
309- if not os .path .exists (f'{ REXEE .working_dir } /sim_{ swap_list [j ][0 ]} /iteration_{ i - 1 } /confout_backup.gro' ) or not os .path .exists (f'{ REXEE .working_dir } /sim_{ swap_list [j ][0 ]} /iteration_{ i - 1 } /confout_backup.gro' ): # noqa: E501
310- print ('\n Modifying the coordinates of the following output GRO files ...' )
311- # gro_1 and gro_2 are the simlation outputs (that we want to back up) and the inputs to modify_coords # noqa: E501
312- gro_1 = f'{ REXEE .working_dir } /sim_{ swap_list [j ][0 ]} /iteration_{ i - 1 } /confout.gro'
313- gro_2 = f'{ REXEE .working_dir } /sim_{ swap_list [j ][1 ]} /iteration_{ i - 1 } /confout.gro'
314- print (f' - { gro_1 } \n - { gro_2 } ' )
309+ print ('\n Modifying the coordinates of the following output GRO files ...' )
310+ # gro_1 and gro_2 are the simlation outputs (that we want to back up) and the inputs to modify_coords # noqa: E501
311+ gro_1 = f'{ REXEE .working_dir } /sim_{ swap_list [j ][0 ]} /iteration_{ i - 1 } /confout.gro'
312+ gro_2 = f'{ REXEE .working_dir } /sim_{ swap_list [j ][1 ]} /iteration_{ i - 1 } /confout.gro'
313+ print (f' - { gro_1 } \n - { gro_2 } ' )
315314
316315 # Check that swap was not performed before checkpoint was created
317316 if os .path .exists (gro_1 .split ('.gro' )[0 ] + '_backup.gro' ) and os .path .exists (gro_2 .split ('.gro' )[0 ] + '_backup.gro' ): # noqa: E501
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