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The Java version of RMG: Reaction Mechanism Generator

README.rst

RMG - Reaction Mechanism Generator

https://github.com/GreenGroup/RMG-Java/raw/master/web/source/_static/rmg_logo.png

RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.

The easiest way to get started on Windows is to download the complete installer package from over at http://rmg.sourceforge.net/, and read the documentation that's also hosted there. If you want to use the cutting-edge development version that is hosted here at GitHub, then you'll have to compile it yourself.

Compiling from source

Windows

You will need the Java Development Kit (JDK), the BLAS and LAPACK libraries, and Apache ant. You will also need a Fortran compiler, such as g95 or gfortran from MinGW.

Once you've cloned the repository, you must set the RMG environment variable to the location of your checked out copy. We recommend a path like C:\RMG, with no spaces and outside of any folders Windows places administrative restrictions on (e.g. C:\Program Files). You may also need to set environment variables for Java and ant. Once this is done, simply run the make.bat file in the top-level directory to build the Fortran codes, then ant jar from a command prompt to build the Java code.

More information is available in the documentation.

Linux

You will need the Java Development Kit (JDK), the BLAS and LAPACK libraries, GNU make, Apache ant, and a Fortran compiler (e.g. gfortran). Many popular Linux distributions either come with these already installed or provide them in their regular software package repositories.

The quick-start instructions in full:

$ git clone git://github.com/GreenGroup/RMG-Java.git
$ cd RMG-Java
$ make
$ make test
$ echo "export RMG=`pwd`" >> ~/.bashrc

For more, refer to the documentation.

Mac

You will need the Java compiler, Apache ant, and GNU Make, but these are all provided by MacOS. If you're missing these developer tools you can download them from Apple. You will also need a Fortran compiler. We recommend gfortran, but g95 can be used if you add the option F90=g95 to the make command. On MacOS X 10.6 (Snow Leopard) the gfortran compiler flags can be optimized with the make option MACOS=true. One nice way to get gfortran is to install homebrew then then type brew install gfortran.

The quick-start instructions in full:

$ git clone git://github.com/GreenGroup/RMG-Java.git
$ cd RMG-Java
$ make MACOS=true
$ make test
$ echo "export RMG=`pwd`" >> ~/.bashrc

For more, refer to the documentation.

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