From fe2fb3dbaa38c103ee749eb222cf419c3278219e Mon Sep 17 00:00:00 2001 From: Rick Sexton Date: Wed, 21 Feb 2024 17:55:33 -0700 Subject: [PATCH] added main call for distributed gibbs running --- basicrta/gibbs.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/basicrta/gibbs.py b/basicrta/gibbs.py index 21b3c50..d19872e 100644 --- a/basicrta/gibbs.py +++ b/basicrta/gibbs.py @@ -108,7 +108,7 @@ def run(self, run_resids=None): class Gibbs(object): - """Gibbs sampler to estimate parameters of an exponential mixture for a set + """Gibbs sampler to estimate parameters of an exponential mixture for a set of data. Results are stored in gibbs.results, which uses /home/ricky MDAnalysis.analysis.base.Results(). If 'results=None' the gibbs sampler has not been executed, which requires calling '.run()' @@ -375,4 +375,11 @@ def estimate_tau(self): if __name__ == '__main__': - print('do nothing') \ No newline at end of file + import argparse + parser = argparse.ArgumentParser() + parser.add_argument('--contacts') + parser.add_argument('--nproc', type=int) + parser.add_argument('--resid', type=int) + args = parser.parse_args() + + ParallelGibbs(args.contacts).run(run_resids=args.resid)