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jan-janssenjan-janssen
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Reduce number of notebooks (#31)
* Reduce number of notebooks * Add files via upload
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‎.github/workflows/aiida.yml‎

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shell: bash -l {0}
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run: |
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export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
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papermill universal_simple_to_aiida.ipynb universal_simple_to_aiida_out.ipynb -k "python3"
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papermill universal_qe_to_aiida.ipynb universal_qe_to_aiida_out.ipynb -k "python3"
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papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
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papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"

‎.github/workflows/jobflow.yml‎

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shell: bash -l {0}
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run: |
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export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
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papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
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papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
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papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
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papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"

‎.github/workflows/executorlib.yml‎ renamed to ‎.github/workflows/load.yml‎

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name: executorlib
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name: universal
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on:
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push:
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python-version: "3.12"
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environment-file: environment.yml
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auto-activate-base: false
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- name: Tests
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- name: Installation and setup
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shell: bash -l {0}
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run: |
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pip install -e qe_xml_parser
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pip install -e python_workflow_definition
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conda install -c conda-forge jupyter papermill
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verdi presto --profile-name pwd
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- name: Tests
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shell: bash -l {0}
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run: |
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export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
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papermill universal_simple_to_executorlib.ipynb universal_simple_to_executorlib_out.ipynb -k "python3"
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papermill universal_qe_to_executorlib.ipynb universal_qe_to_executorlib_out.ipynb -k "python3"
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papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
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papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3"

‎.github/workflows/pyiron.yml‎

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shell: bash -l {0}
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run: |
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export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
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papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
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papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"
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papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3"
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papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"

‎.github/workflows/python.yml‎

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‎README.md‎

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The corresponding Jupyter notebooks demonstrate this functionality:
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| Example | Explanation |
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|--------------------------------------------------------------------------------|------------------------------------------------------------------------------|
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| [aiida_simple.ipynb](aiida_simple.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_simple.ipynb](jobflow_simple.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_simple.ipynb](pyiron_base_simple.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_simple_to_aiida.ipynb](universal_simple_to_aiida.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida. |
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| [universal_simple_to_jobflow.ipynb](universal_simple_to_jobflow.ipynb) | Execute workflow defined in the Python Workflow Definition with jobflow. |
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| [universal_simple_to_pyiron_base.ipynb](universal_simple_to_pyiron_base.ipynb) | Execute workflow defined in the Python Workflow Definition with pyrion_base. |
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| [universal_simple_to_python.ipynb](universal_simple_to_python.ipynb) | Execute workflow defined in the Python Workflow Definition with Python. |
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| [universal_simple_to_executorlib.ipynb](universal_simple_to_executorlib.ipynb) | Execute workflow defined in the Python Workflow Definition with executorlib. |
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| Example | Explanation |
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|--------------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_simple.ipynb](aiida_simple.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_simple.ipynb](jobflow_simple.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_simple.ipynb](pyiron_base_simple.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_simple.ipynb](universal_workflow_simple.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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### Quantum Espresso Workflow
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The second workflow example is the calculation of an energy volume curve with Quantum Espresso. In the first step the
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initial structure is relaxed, afterwards it is strained and the total energy is calculated.
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initial structure is relaxed, afterward it is strained and the total energy is calculated.
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* [quantum_espresso_workflow.py](quantum_espresso_workflow.py) Python functions
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* [workflow_qe.json](workflow_qe.json) Workflow definition in the Python Workflow Definition.
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* [environment.yml](environment.yml) Conda environment
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| Example | Explanation |
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|------------------------------------------------------------------------|------------------------------------------------------------------------------|
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| [aiida_qe.ipynb](aiida_qe.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_qe.ipynb](jobflow_qe.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_qe.ipynb](pyiron_base_qe.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_qe_to_aiida.ipynb](universal_qe_to_aiida.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida. |
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| [universal_qe_to_jobflow.ipynb](universal_qe_to_jobflow.ipynb) | Execute workflow defined in the Python Workflow Definition with jobflow. |
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| [universal_qe_to_pyiron_base.ipynb](universal_qe_to_pyiron_base.ipynb) | Execute workflow defined in the Python Workflow Definition with pyrion_base. |
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| [universal_qe_to_python.ipynb](universal_qe_to_python.ipynb) | Execute workflow defined in the Python Workflow Definition with Python. |
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| [universal_qe_to_executorlib.ipynb](universal_qe_to_executorlib.ipynb) | Execute workflow defined in the Python Workflow Definition with executorlib. |
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| Example | Explanation |
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|------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_qe.ipynb](aiida_qe.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_qe.ipynb](jobflow_qe.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_qe.ipynb](pyiron_base_qe.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_qe.ipynb](universal_workflow_qe.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |

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