This repo contains an implementation of the SIMR technique using LAMMPS simulation package
We primarily use signac, a python package, to streamline the naming and naviagation of the dataspace.
Scripts include:
- init.py : creates signac workspace with needed files to run LAMMPS simulations
- project.py : contains several operations which run and analyze each LAMMPS simulation. Using python project.py status, one can check on the status of each simulation
- mapping.py : (WIP) uses signac framework to implement SIMR technique.
This repo is currently set up to simulate Bi2O3 systems.
- Free software: MIT license
- Documentation: https://lammps-simr.readthedocs.io.
- TODO
Finishing mapping.py script Credits -------
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.