scientific software development
The problem of software reliability and reproducibility of the results in computational science was recognised a while ago
ASE- Atomic Simulation Environment: A Python library for working with atoms.
I developed an interface for force based QM/MM coupling in a form of standard ASE calculator. I also contributed to the development of few minimisation algorithms as well as to testing of various parts of ASE.
matscipy - Python materials science tools built around the ASE
Here my main contribution is a set of tools for manipulation and analysis of atomistic configurations containing various types of dislocations in cubic crystals.
Normally for every publication I provide a link to a repository containing raw data and analysis pipelines. Execution of these pipelines requires installation of ASE and matscipy and can be done by following instructions in README files. If you struggle with using these codes or have any other feedback please do not hesitate to contact me. Summary of my GitHub profile statistics and links to relevant repositories can be found here.