From 8afe32cffe71eef5fbde8f66b493e9b07c4da678 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 2 Apr 2025 15:50:48 +0200 Subject: [PATCH 1/2] Install conda environment for mybinder --- postBuild | 3 +++ 1 file changed, 3 insertions(+) diff --git a/postBuild b/postBuild index f5441d3..0793971 100644 --- a/postBuild +++ b/postBuild @@ -1,3 +1,6 @@ pip install -e qe_xml_parser pip install -e python_workflow_definition verdi presto --profile-name pwd +conda env create -n preprocessing -f source/envs/preprocessing.yaml -y +conda env create -n processing -f source/envs/processing.yaml -y +conda env create -n postprocessing -f source/envs/postprocessing.yaml -y \ No newline at end of file From f524f2c1dae52161d66c68fc9425348db3050044 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 2 Apr 2025 15:50:55 +0200 Subject: [PATCH 2/2] update readme --- README.md | 26 +++++++++++++++++++++++++- 1 file changed, 25 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 77f9726..61428f3 100644 --- a/README.md +++ b/README.md @@ -77,4 +77,28 @@ initial structure is relaxed, afterward it is strained and the total energy is c | [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. | \ No newline at end of file +| [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. | + +### NFDI4Ing Scientific Workflow Requirements +To demonstrate the compatibility of the Python Workflow Definition to file based workflows, the workflow benchmark developed as part of [NFDI4Ing](https://github.com/BAMresearch/NFDI4IngScientificWorkflowRequirements) +is implemented for all three simulation codes based on a shared workflow definition. +* [nfdi_ing_workflow.py](nfdi_ing_workflow.py) Python functions +* [workflow_nfdi.json](workflow_nfdi.json) Workflow definition in the Python Workflow Definition. + +Additional source files provided with the workflow benchmark: +* [source/envs/preprocessing.yaml](source/envs/preprocessing.yaml) Conda environment for preprocessing +* [source/envs/processing.yaml](source/envs/processing.yaml) Conda environment for processing +* [source/envs/postprocessing.yaml](source/envs/postprocessing.yaml) Conda environment for postprocessing +* [source/macros.tex.template](source/macros.tex.template) LaTeX module template +* [source/paper.tex](source/paper.tex) LaTeX paper template +* [source/poisson.py](source/poisson.py) Poisson Python script +* [source/postprocessing.py](source/postprocessing.py) Postprocessing Python script +* [source/prepare_paper_macros.py](source/prepare_paper_macros.py) LaTeX preprocessing Python script +* [source/unit_square.geo](source/unit_square.geo) Input structure + +| Example | Explanation | +|----------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------| +| [aiida_nfdi.ipynb](aiida_nfdi.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. | +| [jobflow_nfdi.ipynb](jobflow_nfdi.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. | +| [pyiron_base_nfdi.ipynb](pyiron_base_nfdi.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. | +| [universal_workflow_nfdi.ipynb](universal_workflow_nfdi.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. | \ No newline at end of file