IBM / pymser

A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte Carlo adsorption simulations.

BSD 3-Clause "New" or "Revised" License

19 stars 2 forks source link

Improving the uncertainty quantification methodology #1

Closed lipelopesoliveira closed 2 years ago

lipelopesoliveira commented 2 years ago

Summary

This PR adds improved versions for quantifying the uncertainty of the mean over the equilibrated portion of the GCMC simulation.

List of changes:

Downgrade requirements for Python from python>=3.10 to python>=3.9
Add the Standard Error (SE) as possible uncertainty of the average
Add the uncorrelated Standard Error (uSE) as possible uncertainty of the average
Add the uncorrelated Standard Deviation (uSD) as possible uncertainty of the average and set it as default
Small bug fixes

Checklist

[x] I ran the appropriate tests.
[x] I ran flake8 --max-line-length=100.
[x] I wrote documentation for all new features.
[x] I have added any new dependencies (libraries and/or tools) to setup.py, Pipfile and README.md.

Related Issue(s)

None

Notes to Reviewer

None