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)
# Install LAMMPS (if needed)

mpi4py

On Madison’s ACI cluster:

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

Follow these instructions:

wget https://bitbucket.org/mpi4py/mpi4py/downloads/mpi4py-X.Y.tar.gz
tar -zxf mpi4py-X.Y.tar.gz
cd mpi4py-X.Y
python setup.py build
python setup.py 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/v2-experiments-and-energy/structopt) to your PYTHONPATH environment variable.

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