INF203: Lecture material

• autocorrelation-statsmodels.ipynb
  Compute the autocorrelation of a time series using statsmodels
• block-averaging.ipynb
  Block averaging for uncertainty estimation from a time series
• configuration.xyz
  Example configuration file in XYZ format
• decorrelation.ipynb
  Illustrates the concept of the decorrelation time and how to compute it
• nok-eur.ipynb and nok.xml
  Example application of regression and block averaging to time series data
• pyproject.toml
  Sample TOML file for a Python project
• simulation_pytest_example.py
  Specifying a unit test using pytest
• trajectory.xyz
  Trajectory of a MC simulation of the reference scenario in XYZ format, with one frame taken every 200 steps
• vap-0.80-reference.json and vle-0.80-reference.json
  Example simulation input files in JSON format (N = 20 and 162 molecules, respectively)

Index