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pyiron-dev

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README.md

pyiron Development Examples

This Github organisation collects development examples of the pyiron project.

Pinned

pyiron-quantum-espresso pyiron-quantum-espresso Public

quantum espresso interface for pyiron based on ase

Jupyter Notebook 3
pyiron-gui-example pyiron-gui-example Public

Jupyter Notebook 2 1
pyiron-nist-workshop pyiron-nist-workshop Public

Jupyter Notebook 1 2
pyiron-free-energy pyiron-free-energy Public

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

Jupyter Notebook 2 1
pyiron-config pyiron-config Public

Jupyter Notebook 1
pyiron-cp2k pyiron-cp2k Public

cp2k interface for pyiron based on pycp2k

Jupyter Notebook 1

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All Dockerfile Jupyter Notebook Python

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Showing 10 of 38 repositories

pyiron_base_atomistics Public
Replace pyiron_atomistics by pyiron_base and atomistics

Jupyter Notebook 0 0 0 0 Updated Apr 28, 2024
NFDI4Ing_pyiron_base Public
Implement NFDI4Ing workflows with pyiron_base - work in progress

Jupyter Notebook 0 0 1 0 Updated Mar 27, 2024
.github Public

0 0 0 0 Updated Feb 6, 2024
pyiron-dynamic-executable Public
Generate pyiron JobClasses dynamically

Jupyter Notebook 0 BSD-3-Clause 0 0 0 Updated Jan 16, 2024
pyiron-dynamic Public
Generate pyiron JobClasses dynamically

Jupyter Notebook 0 BSD-3-Clause 0 0 0 Updated Jan 16, 2024
pyiron-hdf5-format Public
Compare how different pyiron job objects are serialised in HDF5

Jupyter Notebook 0 0 0 0 Updated Jan 16, 2024
debug-pyiron-integration-tests Public

Jupyter Notebook 0 0 0 0 Updated Jan 12, 2024
pyiron-quantum-espresso Public
quantum espresso interface for pyiron based on ase

Jupyter Notebook 3 0 0 0 Updated Dec 18, 2023
test-lammps-mlip Public
Test LAMMP mlip - Version 3

Jupyter Notebook 0 0 0 1 Updated Nov 22, 2023
pysqa-executor Public

Jupyter Notebook 0 0 0 0 Updated Jul 14, 2023

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