A python wrapper that runs GCMC simulation using RASPA, and calculates the Gelman-Rubin convergence factor after the simulation is done and restarts the simulation if needed.
bsub.job: shell script for running RASPA
simulation.input: RASPA input file
wrapper.job: python wrapper
GCMC-GR.py: main python script
When running this as a job, submit the wrapper.job file.
-
Notifications
You must be signed in to change notification settings - Fork 0
snurr-group/GCMC-Gelman-Rubin-Wrapper
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
A wrapper that runs GCMC simulation using RASPA, and calculates the Gelman-Rubin convergence factor after the simulation is done and restart the simulation if needed.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published