https://github.com/seatonullberg/cmstk
Computational Materials Science Tool Kit
https://github.com/seatonullberg/cmstk
density-functional-theory dft materials-science molecular-dynamics simulation vasp
Last synced: 10 months ago
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Computational Materials Science Tool Kit
- Host: GitHub
- URL: https://github.com/seatonullberg/cmstk
- Owner: seatonullberg
- License: mit
- Created: 2019-03-31T18:10:48.000Z (almost 7 years ago)
- Default Branch: master
- Last Pushed: 2020-03-16T19:18:27.000Z (almost 6 years ago)
- Last Synced: 2025-02-03T11:50:58.207Z (12 months ago)
- Topics: density-functional-theory, dft, materials-science, molecular-dynamics, simulation, vasp
- Language: Python
- Homepage:
- Size: 921 KB
- Stars: 2
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# 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