Skip to content

Resolve "Upgrade MC tutorial"

Magnus Rahm requested to merge 243-upgrade-mc-tutorial into master

This merge request handles most parts of #243 (closed), but the canonical ensemble is not included (I'd be happy to hand this task to @angqvist who has more experience with it), nor are observers since they seem non-functional at the moment (see #318 (closed))

Description

  • The file 5_run_monte_carlo.py has been replaced with two files, 5a_run_monte_carlo_sgc.py and 5b_run_monte_carlo_vcsgc.py. They now run two temperatures (300 and 900 K) instead of three as they did before. They take about 5 minutes each to run.
  • The data containers are written to a separate folder (monte_carlo_data) to keep the tutorial folder clean. That folder is included in the repo with the aid of a .gitignore file.
  • The analysis has been split in two files.
    • The first (6_collect_monte_carlo_data.py) collects the data in a Pandas dataframe and writes it to a csv file. This might be a bit overkill in this case, but I found this workflow very handy for the AgPd production runs, for which it took a lot of time to just load the data.
    • The second analysis file (7_plot_monte_carlo_data.py) handles plotting. Free energy derivative is plotted for both SGC and VCSGC, mixing energy and acceptance ratio for SGC only.

Comments

The free energy derivative figure is a simplified version of the one in the paper. It looks a bit fishy due to poor sampling, but I suppose short run time of the tutorial scripts trumps the looks of that figure in this case.

A previous comment in the tutorial on discrepancy in critical temperature has been removed because what was said can no longer be read from the graphs.

Edited by Magnus Rahm

Merge request reports