Add CI setup to include AiiDA

Author: GeigerJ2

.github/workflows/aiida.yml

@@ -0,0 +1,36 @@
+name: pyiron
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    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: Tests
+      shell: bash -l {0}
+      run: |
+        pip install -e adis_tools
+        pip install -e python_workflow_definition
+        conda install -c conda-forge jupyter papermill
+        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_to_pyiron_base_simple.ipynb aiida_to_pyiron_base_simple_out.ipynb -k "python3"
+        papermill aiida_to_pyiron_base_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
+
+        papermill aiida_to_jobflow_simple.ipynb aiida_to_jobflow_simple_out.ipynb -k "python3"
+        papermill aiida_to_jobflow_qe.ipynb aiida_to_jobflow_qe_out.ipynb -k "python3"

.github/workflows/jobflow.yml

@@ -25,7 +25,12 @@ jobs:
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+
         papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
-        papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
         papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
-        papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"
+
+        papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
+        papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"
+
+        papermill jobflow_to_aiida_simple.ipynb jobflow_to_aiida_simple_out.ipynb -k "python3"
+        papermill jobflow_to_aiida_qe.ipynb jobflow_to_aiida_qe_out.ipynb -k "python3"

.github/workflows/pyiron.yml

@@ -25,7 +25,12 @@ jobs:
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+
         papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
-        papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
         papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"
-        papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
+
+        papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
+        papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
+
+        papermill aiida_to_jobflow_simple.ipynb aiida_to_jobflow_simple_out.ipynb -k "python3"
+        papermill aiida_to_jobflow_qe.ipynb aiida_to_jobflow_qe_out.ipynb -k "python3"