Welcome to CmmDFT
Overview
CmmDFT is a Python package for adsorption and transport calculations based on classical density functional theory (cDFT). It is designed to model guest-host systems, compute grand-canonical properties, and evaluate external potentials and related observables for molecular adsorption.
This documentation is organized to help you go from installation to analysis:
install the package and dependencies
run the notebook examples
understand the theory behind the implementation
use the generated API reference for detailed module documentation
Installation
The recommended workflow is to use a dedicated Conda or Mamba environment. From the project root, run:
cd /path/to/CmmDFT
mamba create -n CmmDFT python=3.12
mamba activate CmmDFT
python -m pip install -e .
This installs the package and its runtime dependencies declared in the project metadata. If you also want the documentation toolchain, install the docs extras with:
python -m pip install -r requirements.txt
You can then build the documentation locally with:
python -m sphinx -b html docs docs/_build/html
Quick start
A practical way to get started is to work through the notebooks in the
examples directory. These files are the best introduction to the package and
show how the calculations are set up in practice.
Example notebooks
The repository includes several example workflows and tutorials in the
examples directory. These are intended to be read before diving into the API:
These notebooks demonstrate end-to-end use cases, including adsorption systems, transport paths, and external potential calculations.
Documentation map
Contributing
Contributions, bug reports, and improvements are welcome. The code and example notebooks are the best reference for expected behavior, and the generated API pages can help locate the relevant implementation details.