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    60 repositories

    • 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•21•76•6•Updated Jun 5, 2025Jun 5, 2025

    • docker-stacks

      Public
      Ready-to-run Docker images containing pyiron applications
      dockerpyiron
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•9•15•Updated Jun 5, 2025Jun 5, 2025

    • pyiron_workflow_atomistics

      Public
      Atomistic workflows for use in pyiron_workflow
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•1•Updated Jun 4, 2025Jun 4, 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•0•12•3•Updated Jun 4, 2025Jun 4, 2025

    • pysqa

      Public
      Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
      hpcslurmsgetorquelsfmoabqueue-managerpython
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •8•27•17•7•Updated Jun 4, 2025Jun 4, 2025

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•5•26•2•Updated Jun 3, 2025Jun 3, 2025

    • executorlib

      Public
      Up-scale python functions for high performance computing (HPC)
      fluxhpcmultiprocessingmpislurmmpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•32•16•1•Updated Jun 2, 2025Jun 2, 2025

    • atomistics

      Public
      Interfaces for atomistic simulation codes and workflows
      lammpsmaterials-sciencequantum-espressosiestaabinitasegpaw
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •4•4•18•13•Updated Jun 2, 2025Jun 2, 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
      •16•45•141•15•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jun 2, 2025Jun 2, 2025

    • pylammpsmpi

      Public
      Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
      lammpsopenmpimpi4pylammps-python-interfacedask-distributed
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5•33•9•4•Updated Jun 2, 2025Jun 2, 2025

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•7•1•0•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_vasp

      Public
      Parser for the Vienna Ab initio Simulation Package (VASP)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•1•Updated Jun 2, 2025Jun 2, 2025

    • structuretoolkit

      Public
      build, analyse and visualise atomistic structures for materials science
      materials-scienceasepyironatomistic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•7•11•8•Updated Jun 2, 2025Jun 2, 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•5•2•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_lammps

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

    • pyiron_database

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•1•1•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_contrib

      Public
      User developments to extend and modify core pyiron functionality
      pythondftmolecular-dynamicspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •12•8•20•22•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•17•55•7•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_ontology

      Public
      Combining pyiron and owlready2 for ontologically guided workflow design
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•5•2•3•Updated Jun 2, 2025Jun 2, 2025

    • pyiron_nodes

      Public
      Prototype node library for pyiron_workflows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•7•12•Updated May 23, 2025May 23, 2025

    • pyiron_gui

      Public
      Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•2•1•Updated May 20, 2025May 20, 2025

    • pyiron

      Public
      pyiron - an integrated development environment (IDE) for computational materials science.
      pythondftsimulationidemolecular-dynamicsvasphdf5lammpsdevelopment-environmentab-initio
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •51•405•4•2•Updated May 19, 2025May 19, 2025

    • pyiron_module_template

      Public template
      A template to generate a new pyiron module.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•3•Updated May 13, 2025May 13, 2025

    • sphinx_parser

      Public
      Parser for the S/PHI/nX DFT simulation code.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•1•2•Updated May 12, 2025May 12, 2025

    • pyiron_dpd

      Public
      Automated Defect Phase Diagrams and Workflow Prototypes
      python
      Jupyter Notebook
      •1•0•0•2•Updated May 12, 2025May 12, 2025

    • decisions

      Public
      0•0•4•1•Updated May 12, 2025May 12, 2025

    • elaston

      Public
      Elaston is a simple and lightweight module for linear elasticity calculations.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated May 9, 2025May 9, 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•3•1•Updated May 8, 2025May 8, 2025

    • actions

      Public
      A centralized location for our GitHub actions
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•11•1•Updated May 8, 2025May 8, 2025