pyiron/pyiron_developer_tutorial

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pyiron/pyiron_developer_tutorial

pyiron

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This repository is made for the tutorial session on July 26-27.

pyiron

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

Jupyter Notebook

pyiron_atomistics

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

pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook

pysqa

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

pyiron_base

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

ironflow

Prototype of a graphical user interface for pyiron (unstable)

executorlib

up-scale python functions for high performance computing

pyiron_workflow

Graph-and-node based workflows

pyiron_contrib

User developments to extend and modify core pyiron functionality

structuretoolkit

build, analyse and visualise atomistic structures for materials science

pyfileindex

PyFileIndex - pythonic file system index

potentials-workshop-2021

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

Jupyter Notebook

pyiron_ontology

Combining pyiron and owlready2 for ontologically guided workflow design

conda_subprocess

Run a subprocess in a separate conda environment.

pyiron_continuum

pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflows

Jupyter Notebook

pyiron_gui

Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)

atomistics

Interfaces for atomistic simulation codes and workflows

Jupyter Notebook

FAQs

General question board for pyiron users

potentials-workshop-2022

Jupyter Notebook

pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron

Jupyter Notebook

actions

A centralized location for our GitHub actions

pyiron-galaxy-example

Collaboration with the European Galaxy project located in Freiburg Germany.

pyiron_lammps

Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.

phasediagram-workshop-2020

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

Jupyter Notebook

hackathon-2024

Repository for the pyiron hackathon - from the 9.-11. Sept. 2024

pyiron-resources

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

pyiron.github.io

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

pyiron_atomistics_docs

Development repository for the updated pyiron_atomistics documentation

pyiron_electrochemistry

Workflows and analysis tools for computational electrochemistry using pyiron.

pyiron_gpl

pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3

.github

GitHub templates

pyiron_module_template

A template to generate a new pyiron module.

pyiron_dpd

Automated Defect Phase Diagrams and Workflow Prototypes

Jupyter Notebook

pyiron_experimental

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

pyiron_generalized_dipole

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

Jupyter Notebook

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

Jupyter Notebook

workshops

Collection of pyiron workshops with repositories, websites and video recording.

potential_publication

Repository for workflows associated with potentials publication

Jupyter Notebook