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    58 repositories

    • executorlib

      Public
      Up-scale python functions for high performance computing (HPC)
      hpcmultiprocessingmpimpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•17•15•3•Updated Mar 9, 2025Mar 9, 2025

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•2•23•2•Updated Mar 9, 2025Mar 9, 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•1•0•Updated Mar 8, 2025Mar 8, 2025

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•15•55•6•Updated Mar 7, 2025Mar 7, 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•21•76•6•Updated Mar 7, 2025Mar 7, 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•138•17•Updated Mar 7, 2025Mar 7, 2025

    • atomistics

      Public
      Interfaces for atomistic simulation codes and workflows
      lammpsmaterials-sciencequantum-espressosiestaabinitasegpaw
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •3•4•17•11•Updated Mar 7, 2025Mar 7, 2025

    • pyiron_contrib

      Public
      User developments to extend and modify core pyiron functionality
      pythondftmolecular-dynamicspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •11•8•21•23•Updated Mar 6, 2025Mar 6, 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•26•16•7•Updated Mar 6, 2025Mar 6, 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 Mar 6, 2025Mar 6, 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•4•2•1•Updated Mar 5, 2025Mar 5, 2025

    • .github

      Public
      GitHub templates
      1•1•0•0•Updated Mar 5, 2025Mar 5, 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•31•8•4•Updated Mar 5, 2025Mar 5, 2025

    • docker-stacks

      Public
      Ready-to-run Docker images containing pyiron applications
      dockerpyiron
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•8•12•Updated Mar 4, 2025Mar 4, 2025

    • sphinx_parser

      Public
      Parser for the S/PHI/nX DFT simulation code.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•1•3•Updated Mar 4, 2025Mar 4, 2025

    • pyiron_dataclasses

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

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•7•1•0•Updated Mar 3, 2025Mar 3, 2025

    • pyiron_lammps

      Public
      Parser for LAMMPS input and output files.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•2•0•0•Updated Mar 3, 2025Mar 3, 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 Mar 3, 2025Mar 3, 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•4•3•Updated Mar 3, 2025Mar 3, 2025

    • pyiron_database

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

    • pyiron_experimental

      Public
      pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
      tempyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•1•1•5•Updated Mar 3, 2025Mar 3, 2025

    • pyiron_nodes

      Public
      Prototype node library for pyiron_workflows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•7•12•Updated Feb 26, 2025Feb 26, 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•1•Updated Feb 19, 2025Feb 19, 2025

    • pyiron_VR_server

      Public
      Server interface for the pyiron Virtual Reality client
      Python
      •0•0•0•0•Updated Feb 18, 2025Feb 18, 2025

    • pyiron_ontology

      Public
      Combining pyiron and owlready2 for ontologically guided workflow design
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•4•3•0•Updated Feb 18, 2025Feb 18, 2025

    • pyiron_potentialfit

      Public
      Fitting machine learning interatomic potentials with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•3•11•8•Updated Feb 17, 2025Feb 17, 2025

    • pyiron_module_template

      Public template
      A template to generate a new pyiron module.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•2•1•Updated Feb 12, 2025Feb 12, 2025

    • pyiron-installer

      Public
      pyiron installer based on conda constructor
      condaconstructorpyiron
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•3•2•Updated Feb 9, 2025Feb 9, 2025

    • pyiron_VR

      Public
      Unity-based pyiron Virtual Reality client
      C#
      •0•0•0•0•Updated Feb 5, 2025Feb 5, 2025