EZFF – Easy Multi-objective Forcefield Optimization

EZFF is a Python-based library for quick and easy parameterization of forcefields and interatomic potentials for molecular dynamics simulations. EZFF provides interfaces to popular atomistic simulation software, GULP, LAMMPS, VASP, RXMD, and QChem and uses Platypus for solving multi-objective optimization problems. Use the links below to get started.

Contents:

• Basic Usage
• Algorithms
• Examples
  • lj-gulp-serial
  • lj-lammps-serial
  • sw-gulp-serial
  • sw-gulp-multialgo
  • sw-gulp-parallel-multi
  • sw-gulp-parallel-mpi
  • vashishta-lammps-serial
  • reaxff-charge-gulp-serial
  • reaxff-distortion-gulp-serial
  • reaxff-lammps-parallel-multi
  • lj-gulp-save-restart
  • pedone-lammps-parallel-multi
• Code Documentation
  • EZFF - Easy forcefield fitting
  • ezff.ffio - Methods to read/write forcefield files
  • ezff.errors - Error calculation modules
  • ezff.interfaces.vasp - Interface to VASP
  • ezff.interfaces.qchem - Interface to QChem
  • ezff.interfaces.gulp - Interface to GULP
  • ezff.utilities.reaxff - Utility to generate forcefield templates for ReaxFF

Installing

Install from PyPI using the command

pip install EZFF

Alternatively, you can install the latest developmental version from GitHub via

git clone https://github.com/arvk/EZFF.git
cd EZFF
python setup.py install

Contributing

1. Please make sure to submit only passing builds
2. Adhere to PEP8 where you can
3. Submit a pull request

License

EZFF source code and documentation is released under the MIT License

Indices and tables

• Index
• Module Index
• Search Page