Improve argument handling and clean up unecessary files

This commit is contained in:
cryobry
2019-07-07 23:23:46 -04:00
parent 7c4d34f9bf
commit 9d1747fc9a
12 changed files with 9466 additions and 516 deletions

16
run_analysis.py Normal file
View File

@@ -0,0 +1,16 @@
#!/usr/bin/env python3
from auto_namd.functions import analysis_parser
from auto_namd.job import get_next_job, get_jobs_from_path, create_job_instances
def main(jobs_path, ffs_path, steps, namdbin, params):
jobs_path = abs_path(jobs_path)
job_dirs_l = get_jobs_from_path(jobs_path)
jobs = create_job_instances(job_dirs_l)
if __name__ == '__main__':
main()