Projects

Scientific Software

Updated 10 months ago

Executorlib – Up-scaling Python workflows for hierarchical heterogenous high-performance computing - Published in JOSS (2025)

flux hpc mpi mpi4py multiprocessing pyiron slurm

Scientific Software · Peer-reviewed

Updated 10 months ago

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

dft gaussian lammps pyiron python vasp

Updated 10 months ago

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

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Updated 10 months ago

pyiron job implementation for CINOLA wrapper

monte-carlo monte-carlo-simulation pyiron spin-dynamical-simulation spin-dynamics wrapper

Updated 10 months ago

Classical Spin Dynamics Simulation pyiron Workflow

monte-carlo monte-carlo-simulation pyiron spin-dyn spin-dynamical-simulation

Updated 10 months ago

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

aiida jobflow pyiron workflow

Updated 10 months ago

build, analyse and visualise atomistic structures for materials science

ase atomistic materials-science pyiron

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