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    66 repositories

    • pyiron_core

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•50•4•Updated Nov 14, 2025Nov 14, 2025

    • semantikon

      Public
      Provide type hinting and interpreters for scientific context on node inputs and outputs
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•8•11•2•Updated Nov 14, 2025Nov 14, 2025

    • flowrep

      Public
      your premier tool for workflow recipes
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•6•0•Updated Nov 14, 2025Nov 14, 2025

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•7•24•1•Updated Nov 14, 2025Nov 14, 2025

    • cmmc_env

      Public
      Latest environment on cmti/cmmg
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•13•Updated Nov 13, 2025Nov 13, 2025

    • hackathon

      Public
      Jupyter Notebook
      •0•0•0•1•Updated Nov 13, 2025Nov 13, 2025

    • .github

      Public
      GitHub templates
      1•0•0•0•Updated Nov 13, 2025Nov 13, 2025

    • executorlib

      Public
      Up-scale python functions for high-performance computing (HPC)
      fluxhpcmultiprocessingmpislurmmpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•54•29•2•Updated Nov 13, 2025Nov 13, 2025

    • pyiron_workflow_atomistics

      Public
      Atomistic workflows for use in pyiron_workflow
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•3•Updated Nov 12, 2025Nov 12, 2025

    • docker-stacks

      Public
      Ready-to-run Docker images containing pyiron applications
      dockerpyiron
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•10•29•Updated Nov 11, 2025Nov 11, 2025

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_base

      Public
      Core components of the pyiron integrated development environment (IDE) for computational materials science
      workflowworkflow-engineworkflow-managementworkflow-automation
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •14•23•77•0•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_atomistics

      Public
      pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
      pythondftvaspgaussianlammpspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •18•46•143•0•Updated Nov 10, 2025Nov 10, 2025

    • atomistics

      Public
      Interfaces for atomistic simulation codes and workflows
      lammpsmaterials-sciencequantum-espressosiestaabinitasegpaw
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •4•8•20•10•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_lammps

      Public
      Parser for LAMMPS input and output files.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•2•0•2•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_vasp

      Public
      Parser for the Vienna Ab initio Simulation Package (VASP)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•3•Updated Nov 10, 2025Nov 10, 2025

    • structuretoolkit

      Public
      build, analyse and visualise atomistic structures for materials science
      materials-scienceasepyironatomistic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•11•8•Updated Nov 10, 2025Nov 10, 2025

    • pysqa

      Public
      Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
      pythonhpcslurmsgetorquelsfmoabqueue-manager
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •8•31•16•10•Updated Nov 10, 2025Nov 10, 2025

    • pylammpsmpi

      Public
      Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
      lammpsopenmpimpi4pylammps-python-interfacedask-distributed
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5•35•3•1•Updated Nov 10, 2025Nov 10, 2025

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•1•0•Updated Nov 10, 2025Nov 10, 2025

    • conda_subprocess

      Public
      Run a subprocess or python function in a separate conda environment.
      condasubprocessconda-environment
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•4•6•4•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_VR_server

      Public
      Server interface for the pyiron Virtual Reality client
      Python
      •0•0•0•0•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_potentialfit

      Public
      Fitting machine learning interatomic potentials with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•6•11•10•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_snippets

      Public
      Short, dependency-free pieces of code that are useful for pyiron (and python in general)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_rdm

      Public
      Research data management related extension
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•7•8•Updated Nov 10, 2025Nov 10, 2025

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•21•63•8•Updated Nov 10, 2025Nov 10, 2025

    • sphinx_parser

      Public
      Parser for the S/PHI/nX DFT simulation code.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•1•0•Updated Nov 7, 2025Nov 7, 2025

    • pyiron_database

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•1•1•Updated Nov 3, 2025Nov 3, 2025

    • pyiron_workflow_lammps

      Public
      lammps library for pyiron_workflow
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•8•Updated Nov 3, 2025Nov 3, 2025

    • decisions

      Public
      Architecture decision records for the pyiron organization
      0•0•1•1•Updated Oct 28, 2025Oct 28, 2025