pyiron
There are 52 repositories under pyiron topic.
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
pyiron/pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
pyiron/executorlib
up-scale python functions for high performance computing
pyiron/pyiron_contrib
User developments to extend and modify core pyiron functionality
pyiron/structuretoolkit
build, analyse and visualise atomistic structures for materials science
pyiron-workshop/potentials-workshop-2021
Workshop - workflows for atomistic simulation (10-12 March 2021)
pyiron-dev/pyiron-quantum-espresso
quantum espresso interface for pyiron based on ase
pyiron-workshop/phasediagram-workshop-2020
Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)
pyiron/docker-stacks
Ready-to-run Docker images containing pyiron applications
pyiron/pyiron-galaxy-example
Collaboration with the European Galaxy project located in Freiburg Germany.
eisenforschung/cm-journal-club
Pyiron notebooks from our journal club
pyiron-dev/pyiron-free-energy
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science
pyiron/pyiron-resources
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
pyiron/pyiron.github.io
Website for pyiron - an integrated development environment (IDE) for computational materials science.
pyiron-dev/phono3py_pyiron
Calculate Thermal Conductivity for Tersoff potential
pyiron-dev/pyiron-cp2k
cp2k interface for pyiron based on pycp2k
pyiron-dev/test-damask
Test DAMASK with pyiron
pyiron/pyiron_experimental
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
pyiron/pyiron_generalized_dipole
Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)
pyiron/pyiron_gpl
pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3
pyiron/pyiron_md_montecarlo
This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron
ovito-org/pyironFileReader
OVITO Python file reader for the h5 data containers written by pyiron.
s4b7r/cinola-pyiron-workflow
Classical Spin Dynamics Simulation pyiron Workflow
pyiron-dev/pyiron-dynamic
Generate pyiron JobClasses dynamically
pyiron-dev/pyiron-dynamic-executable
Generate pyiron JobClasses dynamically
pyiron-dev/pyiron-materialdigital-demo
MaterialDigital Demo
pyiron-dev/pyiron-no-file-access
Calculate elastic constants with LAMMPS and pyiron with no file system access
s4b7r/cinola-pyiron-job
pyiron job implementation for CINOLA wrapper