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:
As molmod and yaff are currently no longer maintained, it might result in conflicting package versions with some of the new versions of the above packages. Therefore, below I show how to set up a conda environment with confirmed non-conflicting and working versions of all dependencies above.
conda create -n CmmDFT python==3.8.5
conda activate CmmDFT
pip install numpy==1.22.0
pip install matplotlib==3.3.4
pip install scipy==1.6.3
pip install cython==0.29.23
pip install git+https://github.com/molmod/molmod.git
pip install yaff
pip install .
CmmDFT is developed by Louis Vanduyfhuys, Vic De Ridder and Steven Vandenbrande at the Center for Molecular Modeling under supervision of prof. Louis Vanduyfhuys. Usage of ThermoLIB should be requested with prof. Vanduyfhuys.
Copyright (C) 2019 - 2024 Louis Vanduyfhuys Louis.Vanduyfhuys@UGent.be Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium; all rights reserved unless otherwise stated.