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¶
Installation¶
Follow the standard installation instructions.
Create an environment variable called VASP_COMMAND
that points to the VASP executable after installation.
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.
STEM¶
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 the structure can be integrated into StructOpt. Contact the developers by making an issue on github to get in touch with us.