pyiron/pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

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pyiron/pyiron_gpl

pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3

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pyiron/pympipool

Scale serial and MPI-parallel python functions over hundreds of compute nodes all from within a jupyter notebook or serial python process.

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pyiron/docker-stacks Fork of max-hassani/pyiron-docker-stack

Ready-to-run Docker images containing pyiron applications

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pyiron/pyiron.github.io

Website for pyiron - an integrated development environment (IDE) for computational materials science.

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pyiron/pyiron_contrib

User developments to extend and modify core pyiron functionality

Language: Python - Size: 76.3 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 8 - Forks: 10

pyiron/pyiron_base

Core components of the pyiron integrated development environment (IDE) for computational materials science

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pyiron/pyiron-installer

pyiron installer based on conda constructor

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pyiron/pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

Language: Jupyter Notebook - Size: 45 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 326 - Forks: 45

pyiron/structuretoolkit

build, analyse and visualise atomistic structures for materials science

Language: Python - Size: 46.2 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 3 - Forks: 0

pyiron/pyiron_experimental

pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.

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ovito-org/pyironFileReader

OVITO Python file reader for the h5 data containers written by pyiron.

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s4b7r/cinola-pyiron-workflow

Classical Spin Dynamics Simulation pyiron Workflow

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pyiron/pyiron-resources

Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.

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pyiron/pyiron-galaxy-example

Collaboration with the European Galaxy project located in Freiburg Germany.

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s4b7r/cinola-pyiron-job

pyiron job implementation for CINOLA wrapper

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pyiron/pyiron_meltingpoint Fork of lfzhu-phys/Melting

A fully automated approach to determine the melting temperature of crystalline materials

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eisenforschung/cm-journal-club

Pyiron notebooks from our journal club

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pyiron/pyiron-publication-template

Template repository - how to publish your pyiron workflow

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pyiron-dev/test-damask

Test DAMASK with pyiron

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pyiron-dev/pyiron-no-file-access

Calculate elastic constants with LAMMPS and pyiron with no file system access

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pyiron/phasediagram-workshop-2020

Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)

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pyiron-dev/pyiron-quantum-espresso

quantum espresso interface for pyiron based on ase

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pyiron-dev/openkim-example

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pyiron-dev/pyiron-export-to-mybinder

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pyiron-dev/pyiron-free-energy

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

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pyiron-dev/pyiron-aimsgb

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pyiron-dev/pyiron-mlip

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pyiron-dev/pyiron-randspg

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pyiron-dev/pyiron-db-change

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pyiron-dev/pyiron-worker

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pyiron-dev/pyiron-lammps-h5md

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pyiron-dev/pyiron-config

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pyiron-dev/pyiron-dynamic

Generate pyiron JobClasses dynamically

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pyiron-dev/phono3py_pyiron

Calculate Thermal Conductivity for Tersoff potential

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pyiron-dev/pyiron-dynamic-executable

Generate pyiron JobClasses dynamically

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pyiron-dev/new-database-example

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pyiron-dev/pyiron-materialdigital-demo

MaterialDigital Demo

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pyiron-dev/FeC-elastic-pyiron

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pyiron-dev/lanl-pyiron

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pyiron-dev/cam-pyiron

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pyiron-dev/pyiron-fitting-example

Fit a Lennard Jones potential to a DFT dataset

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pyiron-dev/cohesive-energy

Cohesive energy calculated with pyiron and lammps for the majority of the interatomic potentials available at NIST.

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pyiron-dev/pyiron-gui-example

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pyiron-dev/pyiron-md-example

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pyiron-dev/pyiron-nist-workshop

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pyiron-dev/pyiron-cp2k

cp2k interface for pyiron based on pycp2k

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pyiron/potentials-workshop-2021

Workshop - workflows for atomistic simulation (10-12 March 2021)

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pyiron/pyiron-dft-uncertainty

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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

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pyiron/pyiron_generalized_dipole

Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)

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pyiron/pyiron-virtual-workshop-2020

Tutorials, exercises, and solutions for the pyiron workshop 2020 (April 15 - 17, 2020).

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muh-hassani/pyiron-docker-stack

Here, one can find different flavours of Dockerfile for building pyiron docker images.

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