materials science

docs : https://app.readthedocs.org/projects/pydyna

ARPES simulation based on tight-binding and single electron photoemission picture

a demonstrator for mapping with rdf-diagrams based on the alloy-development process

CalcTroll is designed for keeping track of atomic-scale materials calculations.

Thermodynamic solver for ferroic and quantum materials.

A plugin to interface CASTEP with AiiDA (Automated Interactive Infrastructure and Database for Computational Science).

A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )