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.
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snurr-group/GCMC-Gelman-Rubin-Wrapper
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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.
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