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    67 repositories

    • executorlib

      Public
      Up-scale python functions for high-performance computing (HPC)
      fluxhpcmultiprocessing
      fluxhpcmultiprocessingmpislurmmpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•72•38•5•Updated May 5, 2026May 5, 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
      •5•37•3•2•Updated May 5, 2026May 5, 2026

    • vaspparser

      Public
      Parser for the Vienna Ab initio Simulation Package (VASP)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•3•Updated May 5, 2026May 5, 2026

    • cmmc_env

      Public
      Latest environment on cmti/cmmg
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•13•Updated May 5, 2026May 5, 2026

    • sphinx_parser

      Public
      Parser for the S/PHI/nX DFT simulation code.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•2•2•1•Updated May 5, 2026May 5, 2026

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•9•1•1•Updated May 5, 2026May 5, 2026

    • lammpsparser

      Public
      Parser for LAMMPS input and output files.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5•3•1•3•Updated May 5, 2026May 5, 2026

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated May 5, 2026May 5, 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•11•13•Updated May 5, 2026May 5, 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
      •8•34•17•1•Updated May 5, 2026May 5, 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•4•Updated May 5, 2026May 5, 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•20•22•Updated May 5, 2026May 5, 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•34•Updated May 4, 2026May 4, 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•3•6•3•Updated May 4, 2026May 4, 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•52•143•3•Updated May 4, 2026May 4, 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 May 3, 2026May 3, 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•11•2•0•Updated May 1, 2026May 1, 2026

    • flowrep

      Public
      your premier tool for workflow recipes
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•3•3•Updated May 1, 2026May 1, 2026

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•23•66•1•Updated Apr 30, 2026Apr 30, 2026

    • courier

      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•0•2•2•Updated Apr 30, 2026Apr 30, 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
      •16•25•78•3•Updated Apr 29, 2026Apr 29, 2026

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•25•2•Updated Apr 27, 2026Apr 27, 2026

    • pyiron_database

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•1•2•Updated Apr 27, 2026Apr 27, 2026

    • actions

      Public
      A centralized location for our GitHub actions
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•2•12•1•Updated Apr 24, 2026Apr 24, 2026

    • .github

      Public
      GitHub templates
      1•0•0•0•Updated Apr 20, 2026Apr 20, 2026

    • pyiron_apt

      Public
      APT analysis with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•2•0•Updated Apr 15, 2026Apr 15, 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 Mar 30, 2026Mar 30, 2026

    • hackathon

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Mar 25, 2026Mar 25, 2026

    • pyiron_potentialfit

      Public
      Fitting machine learning interatomic potentials with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •2•7•11•6•Updated Mar 23, 2026Mar 23, 2026

    • pyiron_workflow_atomistics

      Public
      Atomistic workflows for use in pyiron_workflow
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•2•2•Updated Mar 19, 2026Mar 19, 2026
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