28 lines
820 B
Python
Executable File
28 lines
820 B
Python
Executable File
#!/usr/bin/env python3
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from auto_namd.functions import *
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from auto_namd.job import get_next_job
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def main(**kwargs):
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while True:
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job = get_next_job(kwargs['jobs_path'])
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job.simulate(kwargs['ffs_path'], kwargs['steps'], kwargs['namdbin'], kwargs['params'])
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if __name__ == '__main__':
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# Defaults
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args = {
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'jobs_path': ['/home/bryan/MD/CFTR/4-jobs', 'Number of timesteps to run'],
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'ffs_path': ['/home/bryan/MD/CFTR/0-forcefields', 'Location of the forcefield files'],
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'steps': [1000000, 'Number of timesteps to run the simulation'],
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'namdbin': ['namd2', 'Location of the namd2 executable'],
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'params': [f'+p{os.cpu_count() - 1}', 'Optional namd parameters']
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}
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# Override defaults with user input
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args = sim_parser(args)
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main(**args)
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