Christina Ertural

icon indicating a website link https://g.co/kgs/y3H46F

icon company https://github.com/BAMresearch icon location Berlin, Germany icon location Full-stack Quantum Chemist, PostDoc at @BAMresearch, autoplex (github.com/autoatml/autoplex) dev, former LOBSTER (cohp.de) dev.

Results 2 issues of Christina Ertural

Writing tutorial for high level overview of atomate2 concepts.

9 comment

## Summary This PR will add a tutorial for atomate2, giving a detailed overview of its key concepts. * Job and flow makers * Input sets * task docs *...

Implementation to adjust get_supercell_size to also generate orthorhombic supercells

23 comment

## Summary I'm adjusting `get_supercell_size` to also generate orthorhombic supercells. This implementation is depending on https://github.com/materialsproject/pymatgen/pull/3938