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Mar 24, 2025
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Reduce number of notebooks #31

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Reduce number of notebooks
jan-janssen Mar 24, 2025
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jan-janssen Mar 24, 2025
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4 changes: 0 additions & 4 deletions .github/workflows/aiida.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,9 +29,5 @@ jobs:
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

papermill universal_simple_to_aiida.ipynb universal_simple_to_aiida_out.ipynb -k "python3"
papermill universal_qe_to_aiida.ipynb universal_qe_to_aiida_out.ipynb -k "python3"

papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"
4 changes: 0 additions & 4 deletions .github/workflows/jobflow.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,9 +29,5 @@ jobs:
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"

papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"
12 changes: 8 additions & 4 deletions .github/workflows/executorlib.yml → .github/workflows/load.yml
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@@ -1,4 +1,4 @@
name: executorlib
name: universal

on:
push:
Expand All @@ -18,12 +18,16 @@ jobs:
python-version: "3.12"
environment-file: environment.yml
auto-activate-base: false
- name: Tests
- name: Installation and setup
shell: bash -l {0}
run: |
pip install -e qe_xml_parser
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
verdi presto --profile-name pwd
- name: Tests
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill universal_simple_to_executorlib.ipynb universal_simple_to_executorlib_out.ipynb -k "python3"
papermill universal_qe_to_executorlib.ipynb universal_qe_to_executorlib_out.ipynb -k "python3"
papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3"
4 changes: 0 additions & 4 deletions .github/workflows/pyiron.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,9 +29,5 @@ jobs:
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"

papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3"
papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"
29 changes: 0 additions & 29 deletions .github/workflows/python.yml
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This file was deleted.

34 changes: 13 additions & 21 deletions README.md
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Expand Up @@ -58,31 +58,23 @@ As the workflow does not require any additional resources, the `environment.yml`

The corresponding Jupyter notebooks demonstrate this functionality:

| Example | Explanation |
|--------------------------------------------------------------------------------|------------------------------------------------------------------------------|
| [aiida_simple.ipynb](aiida_simple.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
| [jobflow_simple.ipynb](jobflow_simple.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
| [pyiron_base_simple.ipynb](pyiron_base_simple.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
| [universal_simple_to_aiida.ipynb](universal_simple_to_aiida.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida. |
| [universal_simple_to_jobflow.ipynb](universal_simple_to_jobflow.ipynb) | Execute workflow defined in the Python Workflow Definition with jobflow. |
| [universal_simple_to_pyiron_base.ipynb](universal_simple_to_pyiron_base.ipynb) | Execute workflow defined in the Python Workflow Definition with pyrion_base. |
| [universal_simple_to_python.ipynb](universal_simple_to_python.ipynb) | Execute workflow defined in the Python Workflow Definition with Python. |
| [universal_simple_to_executorlib.ipynb](universal_simple_to_executorlib.ipynb) | Execute workflow defined in the Python Workflow Definition with executorlib. |
| Example | Explanation |
|--------------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
| [aiida_simple.ipynb](aiida_simple.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
| [jobflow_simple.ipynb](jobflow_simple.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
| [pyiron_base_simple.ipynb](pyiron_base_simple.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
| [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. |

### Quantum Espresso Workflow
The second workflow example is the calculation of an energy volume curve with Quantum Espresso. In the first step the
initial structure is relaxed, afterwards it is strained and the total energy is calculated.
initial structure is relaxed, afterward it is strained and the total energy is calculated.
* [quantum_espresso_workflow.py](quantum_espresso_workflow.py) Python functions
* [workflow_qe.json](workflow_qe.json) Workflow definition in the Python Workflow Definition.
* [environment.yml](environment.yml) Conda environment

| Example | Explanation |
|------------------------------------------------------------------------|------------------------------------------------------------------------------|
| [aiida_qe.ipynb](aiida_qe.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
| [jobflow_qe.ipynb](jobflow_qe.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
| [pyiron_base_qe.ipynb](pyiron_base_qe.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
| [universal_qe_to_aiida.ipynb](universal_qe_to_aiida.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida. |
| [universal_qe_to_jobflow.ipynb](universal_qe_to_jobflow.ipynb) | Execute workflow defined in the Python Workflow Definition with jobflow. |
| [universal_qe_to_pyiron_base.ipynb](universal_qe_to_pyiron_base.ipynb) | Execute workflow defined in the Python Workflow Definition with pyrion_base. |
| [universal_qe_to_python.ipynb](universal_qe_to_python.ipynb) | Execute workflow defined in the Python Workflow Definition with Python. |
| [universal_qe_to_executorlib.ipynb](universal_qe_to_executorlib.ipynb) | Execute workflow defined in the Python Workflow Definition with executorlib. |
| Example | Explanation |
|------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
| [aiida_qe.ipynb](aiida_qe.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
| [jobflow_qe.ipynb](jobflow_qe.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
| [pyiron_base_qe.ipynb](pyiron_base_qe.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
| [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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