Installation

The installation requires a few simple steps and works on most Linux or Mac systems.

Download and extract the source file

You can download the code from the code directly from github.

Setup the path specification

To use MATILDA the PATH and PYTHONPATH variables have to be adjusted. For this purpose you can use the provided bash script setpaths.bash

#!/bin/bash
MATILDA=/PhotoChem/programs/MATILDA/GIT

export PATH=$MATILDA/scripts:$PATH
export PYTHONPATH=$MATILDA:$PYTHONPATH

Simply change the MATILDA variable to point to your actual installation.

Copy the above lines into your .bashrc file or run:

source setpaths.bash

If you are not using bash, please set the environment variables using your preferred shell.

External packages

The following external packages are used by MATILDA and require a separate installation:

python3-numpy - for basic numerical manipulations
python3-openbabel - for extended file-parsing capabilities of molecular structure files
python3-matplotlib (optional) - for plotting of graphs

The first three are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).

Using anaconda

A straightforward and universal way of installing most of the required packages is through the use of Anaconda.

First download the anaconda distribution and do the installation. Then run the commands:

conda install numpy matplotlib
conda install -c openbabel openbabel

Testing

MATILDA does not yet contain automated test routines. Sample jobs with reference results are given in the EXAMPLES directory.