classicalDFT

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

TBD

Prerequisites

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

TBD

Installation

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

cd Lib

../Config.sh

../dft_make.sh

  1. To build the model application do the following

cd ../Droplet

../Config.sh

../dft_make.sh’

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

Notes:

  1. The Config.sh command is only run the first time the application is created. It configures things for cmake.
  2. Rebuild using ../dft_make.sh. 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 “dft_make.sh debug lib” causes both the app and the libraries to be built in debug mode. Similarly, “dft_make.sh 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.

Authors

License

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

Acknowledgments