ClundXIII / DiffuseCode

Suite of programs to simulate disordered and nanomaterials

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Diffuse program collection

Welcome to the 'diffuse program' collection. The website can be found at http://tproffen.github.io/DiffuseCode

Depending on the package you have downloaded you will find one or all of the following program directories after unpacking the archive.

DISCUS : Diffuse Scattering & Defect Structure Simulation AUTHORS : R.B. Neder (reinhard.neder@fau.de) Th. Proffen (tproffen@ornl.gov)

DIFFEV : Generic refinement program using evolutionary algoritm AUTHOR : R.B. Neder (reinhard.neder@fau.de)

KUPLOT : General plotting program (well suited for DISCUS output) AUTHOR : Th. Proffen (tproffen@ornl.gov) R.B. Neder (reinhard.neder@fau.de)

MIXSCAT : Program to generate differential PDFs from n/X data AUTHOR : C. Wurden K. Page A. Llobet Th. Proffen (tproffen@ornl.gov)

INSTALLATION

Binary

Binary distributions as well as the source code can be found at https://github.com/tproffen/DiffuseCode/releases

Linux

To build from the source code, you need gfortran (> 4.6.x) as well as cmake installed. Here is the simple set of commands to build the programs from the source:

Download the source code from GitHub https://github.com/tproffen/DiffuseCode/releases

Goto working directory and unpack

cd your-working-directory
tar -xvzf DiffuseCode-vX.X.X.tar.gz

Create build directory

mkdir DiffuseBuild
cd DiffuseBuild

Invoke cmake.

cmake ../DiffuseCode-vX.X.X

Now build and install

make
sudo make install

For further details, please check file AAA_INSTALL_DISCUS.pdf in the directory Manual.

OSX - Using homebrew

  1. Install XCode, XQuartz and Homebrew
  2. Download and extract the source code from here, cd into that directory
  3. command line build:
$ brew install cmake
$ brew install gcc  # Very slow
$ brew install homebrew/x11/pgplot
$ CC=gcc-5 CXX=g++-5 FC=gfortran cmake .
$ make
$ sudo make install

You may receive some warnings but it should install successfully. Check by seeing if you can run the command discus.

Windows

Recommend you install the binary found here.

Instructions to build from source please check file AAA_INSTALL_DISCUS_CYGWIN.pdf.

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Suite of programs to simulate disordered and nanomaterials

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