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    71 repositories

    • executorlib

      Public
      Up-scale python functions for high-performance computing (HPC)
      pythonfluxhpc
      pythonfluxhpcgpumultiprocessingmpiparallel-computingdistributed-computingslurmscientific-computing
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •9•78•44•3•Updated Oct 17, 2026Oct 17, 2026

    • cmmc_env

      Public
      Latest environment on cmti/cmmg
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•36•Updated Oct 16, 2026Oct 16, 2026

    • praeco

      Public
      A module for publishing workflow recipies, their instances and related assets, including but not limited to their semantic annotation and generated data.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•4•1•Updated Oct 15, 2026Oct 15, 2026

    • 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 Oct 15, 2026Oct 15, 2026

    • pysqa

      Public
      Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
      pythonhpcslurm
      pythonhpcslurmsgetorquelsfmoabqueue-manager
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •10•35•17•0•Updated Oct 14, 2026Oct 14, 2026

    • pyiron_atomistics

      Public
      pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
      pythondftvasp
      pythondftvaspgaussianlammpspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •18•55•143•5•Updated Oct 14, 2026Oct 14, 2026

    • semantikon

      Public
      Provide type hinting and interpreters for scientific context on node inputs and outputs
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•12•7•1•Updated Oct 14, 2026Oct 14, 2026

    • atomistics

      Public
      Interfaces for atomistic simulation codes and workflows
      lammpsmaterials-sciencequantum-espresso
      lammpsmaterials-sciencequantum-espressosiestaabinitasegpaw
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •4•10•21•16•Updated Oct 14, 2026Oct 14, 2026

    • flowrep

      Public
      your premier tool for workflow recipes
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•3•12•3•Updated Oct 13, 2026Oct 13, 2026

    • pyiron_nodes

      Public
      Prototype node library for pyiron_workflows
      Python
      •0•1•7•8•Updated Oct 13, 2026Oct 13, 2026

    • bagofholding

      Public
      Pickle-like storage for python objects with browsing, version control, and partial loading
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•4•5•1•Updated Oct 13, 2026Oct 13, 2026

    • 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 Oct 13, 2026Oct 13, 2026

    • pylammpsmpi

      Public
      Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
      lammpsopenmpimpi4py
      lammpsopenmpimpi4pylammps-python-interfacedask-distributed
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•38•5•1•Updated Oct 13, 2026Oct 13, 2026

    • pyiron_base

      Public
      Core components of the pyiron integrated development environment (IDE) for computational materials science
      workflowworkflow-engineworkflow-management
      workflowworkflow-engineworkflow-managementworkflow-automation
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •15•26•78•0•Updated Oct 13, 2026Oct 13, 2026

    • docker-stacks

      Public
      Ready-to-run Docker images containing pyiron applications
      dockerpyiron
      dockerpyiron
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•10•38•Updated Oct 13, 2026Oct 13, 2026

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•23•5•1•Updated Oct 12, 2026Oct 12, 2026

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Oct 12, 2026Oct 12, 2026

    • lammpsparser

      Public
      Parser for LAMMPS input and output files.
      pythonparserlammps
      pythonparserlammps
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5•6•3•6•Updated Oct 12, 2026Oct 12, 2026

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•9•0•2•Updated Oct 12, 2026Oct 12, 2026

    • vaspparser

      Public
      Parser for the Vienna Ab initio Simulation Package (VASP)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•2•Updated Oct 12, 2026Oct 12, 2026

    • conda_subprocess

      Public
      Run a subprocess or python function in a separate conda environment.
      condasubprocessconda-environment
      condasubprocessconda-environment
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•5•6•0•Updated Oct 12, 2026Oct 12, 2026

    • structuretoolkit

      Public
      build, analyse and visualise atomistic structures for materials science
      materials-scienceasepyiron
      materials-scienceasepyironatomistic
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•12•6•Updated Oct 12, 2026Oct 12, 2026

    • pyiron.github.io

      Public
      Website for pyiron - an integrated development environment (IDE) for computational materials science.
      jekyllpyiron
      jekyllpyiron
      SCSS
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•0•0•Updated Oct 8, 2026Oct 8, 2026

    • pyironFlow

      Public
      react xyflow for pyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•26•2•Updated Oct 6, 2026Oct 6, 2026

    • pothenon

      Public
      Find dependency of python functions
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•0•Updated Oct 6, 2026Oct 6, 2026

    • who-is-using-pyiron

      Public
      Analyse who is using pyiron based on publications which mention pyiron.
      Jupyter Notebook
      •0•0•0•0•Updated Oct 6, 2026Oct 6, 2026

    • pyiron_module_template

      Public template
      A template to generate a new pyiron module.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•3•1•Updated Sep 28, 2026Sep 28, 2026

    • sphinx_parser

      Public
      Parser for the S/PHI/nX DFT simulation code.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•3•1•2•Updated Sep 28, 2026Sep 28, 2026

    • .github

      Public
      GitHub templates
      1•0•0•0•Updated Sep 23, 2026Sep 23, 2026

    • pyiron_meltingpoint

      Public
      A fully automated approach to determine the melting temperature of crystalline materials
      molecular-dynamicslammpsmelting-simulation
      molecular-dynamicslammpsmelting-simulationmelting-temperaturepyironmelting
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •12•22•0•0•Updated Sep 21, 2026Sep 21, 2026
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