├── .ci_support ├── check.py ├── environment-docs.yml ├── environment-integration.yml ├── environment-mini.yml ├── environment-mpich.yml ├── environment-notebooks.yml ├── environment-old.yml ├── environment-openmpi.yml ├── environment-win.yml └── release.py ├── .github ├── CODEOWNERS ├── dependabot.yml └── workflows │ ├── dependabot.yml │ ├── deploy.yml │ └── pipeline.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── CITATION.cff ├── LICENSE ├── MANIFEST.in ├── README.md ├── binder ├── environment.yml ├── kernel.json └── postBuild ├── codemeta.json ├── docs ├── _config.yml ├── _templates │ ├── custom-class-template.rst │ └── custom-module-template.rst ├── _toc.yml ├── api.rst ├── application.md ├── images │ └── pyiron-logo.png ├── installation.md ├── paper │ ├── paper.bib │ ├── paper.md │ └── process.png └── trouble_shooting.md ├── notebooks ├── 1-single-node.ipynb ├── 2-hpc-cluster.ipynb ├── 3-hpc-job.ipynb ├── 4-developer.ipynb ├── 5-1-gpaw.ipynb ├── 5-2-quantum-espresso.ipynb └── images │ ├── uml_executor.png │ └── uml_spawner.png ├── pyproject.toml ├── src └── executorlib │ ├── __init__.py │ ├── _version.py │ ├── api.py │ ├── backend │ ├── __init__.py │ ├── cache_parallel.py │ ├── cache_serial.py │ ├── interactive_parallel.py │ └── interactive_serial.py │ ├── executor │ ├── __init__.py │ ├── base.py │ ├── flux.py │ ├── single.py │ └── slurm.py │ ├── standalone │ ├── __init__.py │ ├── batched.py │ ├── command.py │ ├── error.py │ ├── hdf.py │ ├── inputcheck.py │ ├── interactive │ │ ├── __init__.py │ │ ├── arguments.py │ │ ├── backend.py │ │ ├── communication.py │ │ └── spawner.py │ ├── queue.py │ ├── scheduler.py │ ├── select.py │ └── serialize.py │ └── task_scheduler │ ├── __init__.py │ ├── base.py │ ├── file │ ├── __init__.py │ ├── backend.py │ ├── shared.py │ ├── spawner_pysqa.py │ ├── spawner_subprocess.py │ └── task_scheduler.py │ └── interactive │ ├── __init__.py │ ├── blockallocation.py │ ├── dependency.py │ ├── dependency_plot.py │ ├── onetoone.py │ ├── shared.py │ ├── spawner_flux.py │ ├── spawner_pysqa.py │ └── spawner_slurm.py └── tests ├── __init__.py ├── benchmark ├── llh.py └── test_results.py ├── executables └── count.py ├── integration └── Al.pbe-n-kjpaw_psl.1.0.0.UPF ├── test_backend_interactive_serial.py ├── test_base_executor_queue.py ├── test_cache_backend_execute.py ├── test_cache_fileexecutor_mpi.py ├── test_cache_fileexecutor_serial.py ├── test_fluxclusterexecutor.py ├── test_fluxjobexecutor.py ├── test_fluxjobexecutor_plot.py ├── test_fluxpythonspawner.py ├── test_integration_pyiron_workflow.py ├── test_interactive_dependencies.py ├── test_interactive_slurmspawner.py ├── test_mpiexecspawner.py ├── test_singlenodeexecutor_cache.py ├── test_singlenodeexecutor_dependencies.py ├── test_singlenodeexecutor_mpi.py ├── test_singlenodeexecutor_noblock.py ├── test_singlenodeexecutor_plot_dependency.py ├── test_singlenodeexecutor_resize.py ├── test_singlenodeexecutor_shell_executor.py 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