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    55 repositories

    • pyiron_contrib

      Public
      User developments to extend and modify core pyiron functionality
      pythondftmolecular-dynamicspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •10•8•20•18•Updated Jan 6, 2025Jan 6, 2025

    • executorlib

      Public
      Up-scale python functions for high performance computing (HPC) with executorlib.
      hpcmultiprocessingmpimpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•15•13•1•Updated Jan 6, 2025Jan 6, 2025

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•4•1•Updated Jan 6, 2025Jan 6, 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
      •15•21•74•15•Updated Jan 6, 2025Jan 6, 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 Jan 6, 2025Jan 6, 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
      •15•44•137•23•Updated Jan 6, 2025Jan 6, 2025

    • elaston

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 6, 2025Jan 6, 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
      •4•31•7•4•Updated Jan 6, 2025Jan 6, 2025

    • structuretoolkit

      Public
      build, analyse and visualise atomistic structures for materials science
      materials-scienceasepyironatomistic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•7•11•9•Updated Jan 4, 2025Jan 4, 2025

    • semantikon

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 4, 2025Jan 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
      •7•24•16•7•Updated Jan 4, 2025Jan 4, 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 Jan 3, 2025Jan 3, 2025

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•15•46•3•Updated Jan 3, 2025Jan 3, 2025

    • pyiron_ontology

      Public
      Combining pyiron and owlready2 for ontologically guided workflow design
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•4•4•1•Updated Jan 3, 2025Jan 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
      •0•4•4•1•Updated Dec 30, 2024Dec 30, 2024

    • pyiron_potentialfit

      Public
      Fitting machine learning interatomic potentials with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•6•8•Updated Dec 30, 2024Dec 30, 2024

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Dec 24, 2024Dec 24, 2024

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•7•1•0•Updated Dec 24, 2024Dec 24, 2024

    • 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 Dec 23, 2024Dec 23, 2024

    • actions

      Public
      A centralized location for our GitHub actions
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•3•9•2•Updated Dec 18, 2024Dec 18, 2024

    • development_ideas

      Public
      Specs for modules constituting next gen workflow manager
      0•0•13•2•Updated Dec 17, 2024Dec 17, 2024

    • pyiron_nodes

      Public
      Prototype node library for pyiron_workflows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•6•12•Updated Dec 16, 2024Dec 16, 2024

    • pyiron-installer

      Public
      pyiron installer based on conda constructor
      condaconstructorpyiron
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•3•0•Updated Dec 16, 2024Dec 16, 2024

    • 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
      •50•378•4•2•Updated Dec 16, 2024Dec 16, 2024

    • 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
      •2•1•1•4•Updated Dec 16, 2024Dec 16, 2024

    • sphinx_parser

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•0•1•Updated Dec 13, 2024Dec 13, 2024

    • pyiron_xzzx

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Dec 9, 2024Dec 9, 2024

    • .github

      Public
      GitHub templates
      1•1•0•0•Updated Dec 3, 2024Dec 3, 2024

    • ironflow

      Public
      Prototype of a graphical user interface for pyiron (unstable)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•19•22•10•Updated Nov 25, 2024Nov 25, 2024

    • pyiron_continuum

      Public archive
      pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •5•4•7•6•Updated Nov 25, 2024Nov 25, 2024