Computational Materials Science Tool Kit

The goal of this project is to provide a robust and user-friendly interface for a wide range of materials science related programs in order to accelerate the pace of computational research.

Features

• Interface with well-established programs to build custom automation routines with minimal overhead

  • ATAT - Automated Theoretic Alloy Toolkit

    • File wrapper objects for the mcsqs package including bestcorr.out, bestsqs.out, and rndstr.in

  • VASP - Vienna Ab Initio Simulation Package

    • File wrapper objects for inputs and outputs including INCAR, KPOINTS, OSZICAR, OUTCAR, POSCAR, POTCAR, and vasprun.xml

• Submit and manage jobs on high performance computer clusters

  • File wrapper object for slurm batch scripts

  • Handle 'success' and 'failure' events automatically with built-in notifier objects

• Generate and modify atomic structures conveniently in code

  • Flexible wrappers for collections of atoms

  • Rigid constructors for Bravais lattices

  • Generic simulation cells enable rapid conversion between different formats

  • Elemental data objects for convenient access to atomic properties

• EAM potential file format (setfl) parser

TODO

• Reorientation and resizing of the Bravais lattices

• Visualization tools for common tasks

• High-level automated workflows using the low-level file wrappers

• LAMMPS interface

• GULP interface