52 results for “topic:pyiron”
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.
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
No description provided.
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.
cp2k interface for pyiron based on pycp2k
Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)
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.
Test DAMASK with pyiron
This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron
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OVITO Python file reader for the h5 data containers written by pyiron.
Calculate Thermal Conductivity for Tersoff potential
No description provided.
pyiron installer based on conda constructor
Generate pyiron JobClasses dynamically
No description provided.
No description provided.