CmmDFT is a library developed at the Center for Molecular Modeling (CMM) for the application of classical density functional theory (cDFT) on adsorption and diffusion of gases in nanoporous materials
CmmDFT has the following dependencies:
The easiest way to install CmmDFT is using pip:
pip install .
Or for development installation:
pip install -e .
For a conda or mamba-based environment:
mamba create -n CmmDFT python=3.12
mamba activate CmmDFT
python -m pip install -e .
The best way to get started with CmmDFT is to explore the example notebooks in the examples/ directory:
- adsorption_example.ipynb - Basic adsorption calculations
- eos_example.ipynb - Equation of state calculations
- diffusion_path.ipynb - Diffusion path analysis
- flexible_diffusion_path.ipynb - Advanced diffusion modeling
- mixture_adsorption.ipynb - Multi-component adsorption
These notebooks demonstrate end-to-end workflows including system setup, calculations, and result analysis.
Documentation can be found at https://molmod.github.io/CmmDFT/.
- Theory Documentation - Theoretical background on classical DFT
- Basic cDFT - Introduction to density functional theory
- Excess Functionals - Details on excess free energy functionals
- Diffusion Theory - Diffusion calculations
- Solvers - Numerical solver information
- API Reference - Complete Python API documentation for all modules
CmmDFT is developed by Vic De Ridder at the Center for Molecular Modeling under supervision of prof. Louis Vanduyfhuys.
Copyright (C) 2019 - 2026 Louis Vanduyfhuys Louis.Vanduyfhuys@UGent.be Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium; all rights reserved unless otherwise stated.