CmmDFT documentation

CmmDFT is a Python package for adsorption calculations using classical density functional theory (cDFT). This documentation is intended to help you install the package, follow the examples, understand the underlying theory, and navigate the Python API.

The project also includes a set of Jupyter notebook tutorials and example workflows in the examples directory, which are the best starting point for new users.

Quick links

• Welcome to CmmDFT — installation, workflow overview, and example notebooks

• Theory — short summary of the cDFT background

• API reference — API reference for the package

Contents

• Welcome to CmmDFT
  • Overview
  • Installation
  • Quick start
  • Example notebooks
  • Documentation map
  • Contributing
• Theory
  • Basic classical density functional theory
  • Approximations to the excess functional
  • Numerical solving algorithms
  • Extracting free energy profiles of diffusion and diffusivities from cDFT
  • Collective-variable description
  • Approximating the constrained external potential
  • Guest free-energy profiles for flexible frameworks
  • Practical workflow
  • References
• API reference
  • cmmdft package

Building the docs locally

From the project root, use the environment that contains the package requirements and run:

mamba activate CmmDFT
python -m sphinx -b html docs docs/_build/html

The generated HTML is written to docs/_build/html.