View the Project on GitHub jimlutsko/classicalDFT

Welcome to classicalDFT

This is a suite of code for doing classical DFT calculations. Documentation will eventually appear here.

The main branch of this repository is no longer supported: all functionality will eventually be restored in a new branch called “MultiSpecies”.

Getting Started



What things you need to install the software and how to install them



  1. Perform the following to setup and compile the library:

cd Lib



  1. To build the model application do the following

cd ../Droplet



You can cd into TEST and run using ../Droplet input.dat.


  1. The command is only run the first time the application is created. It configures things for cmake.
  2. Rebuild using ../ Note that this also takes three possible arguments in any order: “clean”, “debug” and “lib”. Their effects are as follows:
    • “clean” causes a clean build (all objects are first deleted)
    • “debug” performs a debug build
    • “lib” causes the libraries to be rebuilt also.
    • Note that “ debug lib” causes both the app and the libraries to be built in debug mode. Similarly, “ lib” causes both to be built in release mode.
  3. The first few lines of CMakeLists.txt contain information that you will want to modify if this is used as a model to create another application.



This project is licensed under the GNU General Public License v3.0 - see the file for details