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Remove redundancy
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ensemble_md/cli/run_REXEE.py

Lines changed: 5 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -306,12 +306,11 @@ def main():
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try:
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if rank == 0:
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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
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print('\nModifying the coordinates of the following output GRO files ...')
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# gro_1 and gro_2 are the simlation outputs (that we want to back up) and the inputs to modify_coords # noqa: E501
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gro_1 = f'{REXEE.working_dir}/sim_{swap_list[j][0]}/iteration_{i-1}/confout.gro'
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gro_2 = f'{REXEE.working_dir}/sim_{swap_list[j][1]}/iteration_{i-1}/confout.gro'
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print(f' - {gro_1}\n - {gro_2}')
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print('\nModifying the coordinates of the following output GRO files ...')
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# gro_1 and gro_2 are the simlation outputs (that we want to back up) and the inputs to modify_coords # noqa: E501
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gro_1 = f'{REXEE.working_dir}/sim_{swap_list[j][0]}/iteration_{i-1}/confout.gro'
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gro_2 = f'{REXEE.working_dir}/sim_{swap_list[j][1]}/iteration_{i-1}/confout.gro'
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print(f' - {gro_1}\n - {gro_2}')
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# Check that swap was not performed before checkpoint was created
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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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