29 lines
936 B
Python
29 lines
936 B
Python
#!/usr/bin/env python3
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import os
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import re
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import argparse
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def natural_key(string_):
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return [int(s) if s.isdigit() else s for s in re.split(r'(\d+)', string_)]
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def abs_path(path):
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abs_path = os.path.abspath(path)
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return abs_path
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def parser():
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parser = argparse.ArgumentParser()
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parser.add_argument('--steps', type=int,
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help='Number of steps to run the simulation')
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parser.add_argument('--jobs_path', type=str, nargs='+', action='append',
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help='Jobs path containing the jobs to be run')
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parser.add_argument('--namd_params', type=str,
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help='Optional parameters to send to namd')
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parser.add_argument('--ffs_path', type=str,
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help='Location of the forcefield files')
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parser.add_argument('--namd2_bin', type=str,
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help='Location of the namd2 executable')
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args = parser.parse_args()
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return args
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