Installation

Eon is divided up into two separate programs: a server and a client. The client does most of the computation (e.g. saddle searches, minimizations, and molecular dynamics) while the server creates the input for the client and processes its results.

Dependencies

  • Server
  • Client
    • GNU Make
    • G++ (>=4.0, other C++ compilers might work)
    • (optional) gfortran or Intel Fortran Compiler

Server Installation

We recommend installing Eon to your $HOME folder. To download the latest snapshot to your home folder:

$ cd $HOME
$ wget http://theory.cm.utexas.edu/eon-files/eon-trunk.tgz
$ tar xfvz eon-trunk.tgz
$ mv eon-1637 eon

Or using subversion:

$ svn co http://theory.cm.utexas.edu/svn/eon

The directory $HOME/eon needs to be added to your $PYTHONPATH environment variable. It is also recommended to add $HOME/eon/bin to your $PATH. This can be done permanetly by appending the following to your ~/.profile file:

export PYTHONPATH=$HOME/eon:$PYTHONPATH
export PATH=$HOME/eon/bin:$PATH

If you have root permissions, you can install Eon system-wide:

$ cd eon
$ sudo python setup.py install

This will install the eon python module to Python’s site-package directory as well as adding the eon program to your $PATH.

Client Installation

The client source code is located in a folder named client under the main eon directory. For most situations you will only need to run the make command and a binary named client will be built in this directory:

$ cd client
$ make

If you wish to use the potentials that depend on fortran you will need a fortran compiler. However, this is optional and you can compile the client without fortran support by running the command make NO_FORTRAN=1. If you are using gfortran the supplied Makefile should work out of the box. If you are using the Intel Fortran Compiler (ifort) you will need to edit the Makefile to change FC (fortran compiler), FFLAGS (fortran compiler flags), and FAR (fortran archiver) variables to work for your system.

For most setups the binary client should be copied to a directory in your $PATH and named eonclient. If you added $HOME/eon/bin to your path during the server installation the following command will install the client:

$ cp client ../bin/eonclient

Otherwise you will need to give the path to the client binary in your config.ini.