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    53 repositories

    • stinx

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•1•Updated Nov 23, 2024Nov 23, 2024

    • pyiron_workflow

      Public
      Graph-and-node based workflows
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•15•42•2•Updated Nov 22, 2024Nov 22, 2024

    • pyiron_potentialfit

      Public
      Fitting machine learning interatomic potentials with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•3•6•9•Updated Nov 22, 2024Nov 22, 2024

    • 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•20•74•14•Updated Nov 21, 2024Nov 21, 2024

    • pyiron_continuum

      Public
      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 21, 2024Nov 21, 2024

    • pyironFlow

      Public
      react xyflow for pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•3•1•Updated Nov 21, 2024Nov 21, 2024

    • 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•135•20•Updated Nov 21, 2024Nov 21, 2024

    • atomistics

      Public
      Interfaces for atomistic simulation codes and workflows
      lammpsmaterials-sciencequantum-espressosiestaabinitasegpaw
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •3•3•17•9•Updated Nov 21, 2024Nov 21, 2024

    • 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•30•7•3•Updated Nov 20, 2024Nov 20, 2024

    • executorlib

      Public
      Up-scale python functions for high performance computing (HPC) with executorlib.
      hpcmultiprocessingmpimpi4pypyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•15•10•0•Updated Nov 20, 2024Nov 20, 2024

    • pyiron_nodes

      Public
      Prototype node library for pyiron_workflows
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•6•10•Updated Nov 19, 2024Nov 19, 2024

    • pyfileindex

      Public
      PyFileIndex - pythonic file system index
      pythonmonitoringfilesystem
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•7•1•0•Updated Nov 19, 2024Nov 19, 2024

    • 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 Nov 19, 2024Nov 19, 2024

    • pyiron_dataclasses

      Public
      Dataclasses for the pyiron workflow framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Nov 19, 2024Nov 19, 2024

    • 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•23•16•7•Updated Nov 19, 2024Nov 19, 2024

    • 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 Nov 19, 2024Nov 19, 2024

    • docker-stacks

      Public
      Ready-to-run Docker images containing pyiron applications
      dockerpyiron
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •2•3•9•9•Updated Nov 18, 2024Nov 18, 2024

    • pyiron_contrib

      Public
      User developments to extend and modify core pyiron functionality
      pythondftmolecular-dynamicspyiron
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •10•8•19•22•Updated Nov 18, 2024Nov 18, 2024

    • uniton

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Nov 17, 2024Nov 17, 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 Nov 12, 2024Nov 12, 2024

    • pyiron-installer

      Public
      pyiron installer based on conda constructor
      condaconstructorpyiron
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•3•0•Updated Nov 11, 2024Nov 11, 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•369•4•2•Updated Nov 11, 2024Nov 11, 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•3•Updated Nov 11, 2024Nov 11, 2024

    • pyiron_ontology

      Public
      Combining pyiron and owlready2 for ontologically guided workflow design
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•4•0•5•Updated Nov 11, 2024Nov 11, 2024

    • elaston

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•1•Updated Nov 4, 2024Nov 4, 2024

    • 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•2•1•Updated Oct 28, 2024Oct 28, 2024

    • actions

      Public
      A centralized location for our GitHub actions
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•3•8•1•Updated Oct 18, 2024Oct 18, 2024

    • pyiron_apt

      Public
      APT analysis with pyiron
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Oct 2, 2024Oct 2, 2024

    • .github

      Public
      GitHub templates
      1•1•0•0•Updated Sep 29, 2024Sep 29, 2024

    • pyiron.github.io

      Public
      Website for pyiron - an integrated development environment (IDE) for computational materials science.
      jekyllpyiron
      SCSS
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•0•0•Updated Sep 26, 2024Sep 26, 2024