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.

VASP¶

VASP currently cannot be run within StructOpt. We have done quite a bit of work to get it running, but it isn’t working yet. If you’d like to work on this, please post an issue on github.

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

STEM¶

The STEM software is included in the StructOpt repository.

References: http://pubs.acs.org/doi/abs/10.1021/acsnano.5b05722

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 a structure can be integrated into StructOpt. Contact the developers by making an issue on github to get in touch with us.