Relaxation and Fitness Modules

LAMMPS

Installation

Follow the standard installation instructions.

Create an environment variable called LAMMPS_COMMAND that points to the serial LAMMPS executable after installation.

Package Documentation

VASP

Installation

Follow the standard installation instructions.

Create an environment variable called VASP_COMMAND that points to the VASP executable after installation.

Package Documentation

FEMSIM

Installation

Fork and clone the repository from github.

Using OpenMPI 1.10.2 compilers, follow the instructions to compile femsim.

Create an environment variable called FEMSIM_COMMAND pointing to the newly created femsim executable.

Package Documentation

Creating Your Own Module

Any forward simulation that takes an atomic model as input and outputs a “fitness” value that can be interpreted as a measure of “goodness” of the structure can be integrated into StructOpt. Contact the developers by making an issue on github to get in touch with us.