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

Up-scale python functions for high-performance computing (HPC)

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

Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron

build, analyse and visualise atomistic structures for materials science

User developments to extend and modify core pyiron functionality

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

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

quantum espresso interface for pyiron based on ase

Ready-to-run Docker images containing pyiron applications

Collaboration with the European Galaxy project located in Freiburg Germany.

Fit a Lennard Jones potential to a DFT dataset

Pyiron notebooks from our journal club

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

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

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

cp2k interface for pyiron based on pycp2k

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