dftbplus_restarter

Python scripts to instantly prepare input files to restart DFTB+ MD simulations

Requirements

• hsd-python

Installation

1. Download restart_filemaker.py and restart_collector.py
2. Place them in dftbplus project directory

Usage

restart_filemaker.py

python restart_filemaker.py

This script creates a filesets for a new MD run which will restart from the latest atomic coordinates and velocities.

To see available options: python restart_filmaker.py --help

restart_collector.py

python restart_collector.py

This script recursively combines all MD results into one "geo_end.xyz" file.

To see available options: python restart_collector.py --help

License

These scripts are distributed under CC0 license.