This repository aims to hold a number of useful tools and workflows that show how a number of different useful tools can be generated and altered for the purposes of the computational sciences.
Within this repository you will be able to find a number of different tools, these include
- Datasets: Tools designed to interact with, and create, ML datasets.
- Codes:
An overarching directory designed to include all various calculation codes and the scripts used to submit to them. These currently include...
- CP2K
- Lammps
- I-PI (with various extensions)