Merge remote-tracking branch 'origin/main' into nfdi

Author: jan-janssen

.github/workflows/aiida.yml

@@ -1,4 +1,4 @@
-name: universal
+name: quantum espresso
 
 on:
   push:
@@ -12,6 +12,9 @@ jobs:
 
     steps:
     - uses: actions/checkout@v4
+    - name: Setup environment
+      shell: bash -l {0}
+      run: tail --lines=+4 environment_qe.yml >> environment.yml
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
@@ -29,5 +32,7 @@ jobs:
       shell: bash -l {0}
       run: |
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
-        papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
+        papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"
+        papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"
+        papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"
         papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3"

.github/workflows/jobflow.yml

@@ -1,4 +1,4 @@
-name: pyiron
+name: simple
 
 on:
   push:
@@ -21,13 +21,13 @@ jobs:
     - 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 aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
+        papermill jobflow_simple.ipynb jobflow_simple_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"
+        papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"

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

@@ -70,7 +70,7 @@ The second workflow example is the calculation of an energy volume curve with Qu
 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
+* [environment_qe.yml](environment_qe.yml) Conda environment
 
 | Example                                                    | Explanation                                                                                                               | 
 |------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|