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