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52 public repositories
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pyiron - an integrated development environment (IDE) for computational materials science.
Updated
May 6, 2024
Jupyter Notebook
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Updated
May 11, 2024
Python
A fully automated approach to determine the melting temperature of crystalline materials
Updated
Jul 8, 2023
Jupyter Notebook
User developments to extend and modify core pyiron functionality
Updated
May 13, 2024
Python
Template repository - how to publish your pyiron workflow
Updated
Nov 30, 2021
Jupyter Notebook
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
Updated
Feb 8, 2024
Shell
up-scale python functions for high performance computing
Updated
May 14, 2024
Python
Updated
Aug 7, 2020
Jupyter Notebook
Here, one can find different flavours of Dockerfile for building pyiron docker images.
Updated
Apr 25, 2024
Dockerfile
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
Updated
May 13, 2024
Python
pyiron installer based on conda constructor
Updated
May 6, 2024
Shell
Updated
Dec 17, 2019
Jupyter Notebook
Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)
Updated
Nov 26, 2021
Jupyter Notebook
Pyiron notebooks from our journal club
Updated
Jun 5, 2023
Jupyter Notebook
Ready-to-run Docker images containing pyiron applications
Updated
May 13, 2024
Dockerfile
Updated
Mar 23, 2020
Jupyter Notebook
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science
Updated
Dec 11, 2020
Jupyter Notebook
This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron
Updated
Mar 20, 2021
Jupyter Notebook
Workshop - workflows for atomistic simulation (10-12 March 2021)
Updated
Jun 21, 2021
Jupyter Notebook
Updated
Nov 7, 2022
Jupyter Notebook
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