Add a third workflow - comptaibility to NFDI4Ing (#37)

* Add a third workflow - comptaibility to NFDI4Ing

The Workflow was originally published at:
https://github.com/BAMresearch/NFDI4IngScientificWorkflowRequirements

* fix output

* Update nfdi.yml

* Create apt.txt

* Update nfdi.yml

* bug fix

* Add aiida as execution engine

* Include universal workflow

* fix aiida setup

* Add aiida example

* Update aiida_nfdi.ipynb

* Update aiida_nfdi.ipynb

Author: jan-janssen

.github/workflows/nfdi.yml

@@ -0,0 +1,39 @@
+name: NFDI4Ing
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-22.04
+    steps:
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.12"
+        environment-file: environment.yml
+        auto-activate-base: false
+    - 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
+        sudo apt-get install -y $(cat apt.txt)
+    - name: Create Additional Conda Environments
+      shell: bash -l {0}
+      run: |
+        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
+    - name: Tests
+      shell: bash -l {0}
+      run: |
+        papermill aiida_nfdi.ipynb aiida_nfdi_out.ipynb -k "python3"
+        papermill jobflow_nfdi.ipynb jobflow_nfdi_out.ipynb -k "python3"
+        papermill pyiron_base_nfdi.ipynb pyiron_base_nfdi_out.ipynb -k "python3"
+        papermill universal_workflow_nfdi.ipynb universal_workflow_nfdi_out.ipynb -k "python3"