pyiron - an integrated development environment (IDE) for computational materials science.

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

A fully automated approach to determine the melting temperature of crystalline materials

up-scale python functions for high performance computing

User developments to extend and modify core pyiron functionality

build, analyse and visualise atomistic structures for materials science

Workshop - workflows for atomistic simulation (10-12 March 2021)

quantum espresso interface for pyiron based on ase

Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)

Ready-to-run Docker images containing pyiron applications

Collaboration with the European Galaxy project located in Freiburg Germany.

Pyiron notebooks from our journal club

"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

Website for pyiron - an integrated development environment (IDE) for computational materials science.

Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.

Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)

cp2k interface for pyiron based on pycp2k

This repository demonstrates how to run MICRESS simulations using the pyiron workflow management framework, with a benchmark example of early-stage microstructure growth from the liquid state.