Installation and Setup

StructOpt is written in Python 3 and as such requires a working Python 3 installation. We recommend setting up an Anaconda virtual environment exclusively for StructOpt.

Python Libraries

conda install numpy
conda install scipy
pip install ase
pip install natsorted
# Install mpi4py from source (below)


On Madison’s ACI cluster:

module load compile/intel
module load mpi/intel/openmpi-1.10.2

Follow these instructions:

tar -zxf mpi4py-X.Y.tar.gz
cd mpi4py-X.Y
python build
python install --user

You can test your installation by following these instructions.

Installing StructOpt

To get the code, fork and clone the StructOpt repository or download the zip here. Add the location of the StructOpt folder (e.g. $HOME/repos/StructOpt) to your PATH environment variable.

Create an environment variable called STRUCTOPT_HOME with the same folder location as you added to your path.

Additional Modules

Depending on the type of calculation you wish to run, you will need to install specific relaxation and fitness modules. VASP and LAMMPS are two examples that function as both a relaxation and fitness. They can both move atoms and relax the structure, and they output an energetic term that quantifies how “good” or fit the input structure is. These modules should be installed using their standard installation procedures unless specified otherwise in the `Modules <>`_ section.