Here are
24 public repositories
matching this topic...
pyiron - an integrated development environment (IDE) for computational materials science.
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Oct 18, 2021
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Jupyter Notebook
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
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Oct 19, 2021
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Python
A fully automated approach to determine the melting temperature of crystalline materials
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Mar 24, 2021
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User developments to extend and modify core pyiron functionality
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Oct 18, 2021
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Python
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Mar 23, 2020
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Jupyter Notebook
Collaboration with the European Galaxy project located in Freiburg Germany.
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
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Oct 5, 2021
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Shell
Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)
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Mar 20, 2021
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Jupyter Notebook
quantum espresso interface for pyiron based on ase
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Oct 27, 2020
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Jupyter Notebook
Website for pyiron - an integrated development environment (IDE) for computational materials science.
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Oct 12, 2021
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SCSS
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Aug 7, 2020
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Jupyter Notebook
pyiron installer based on conda constructor
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Mar 22, 2021
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Shell
Tutorials, exercises, and solutions for the pyiron workshop 2020 (April 15 - 17, 2020).
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Nov 8, 2020
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Jupyter Notebook
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Aug 6, 2020
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Jupyter Notebook
cp2k interface for pyiron based on pycp2k
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Oct 25, 2020
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Jupyter Notebook
Template repository - how to publish your pyiron workflow
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May 20, 2021
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Jupyter Notebook
Pyiron notebooks from our journal club
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Oct 6, 2021
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Jupyter Notebook
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science
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Dec 11, 2020
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Jupyter Notebook
Ready-to-run Docker images containing pyiron applications
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Oct 8, 2021
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Dockerfile
Here, one can find different flavours of Dockerfile for building pyiron docker images.
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Jun 4, 2021
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Dockerfile
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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Mar 20, 2021
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Jupyter Notebook
pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
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Oct 18, 2021
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Jupyter Notebook
pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3
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Oct 18, 2021
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Python
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Currently
GenericJobdoesn't implement__eq__so two job instances of the same class, with the same name in the same project don't compare as equalThis is not strictly needed anywhere right now, but would be a nice quality of life improvement, since you can stick them InputLists soon.