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Author: jan-janssen

.github/workflows/aiida.yml

@@ -29,5 +29,5 @@ jobs:
       shell: bash -l {0}
       run: |
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
-        papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
+        
         papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"

.github/workflows/jobflow.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/pyiron.yml

@@ -2,13 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - python=3.12
-- pyiron_base=0.11.8
-- qe=7.2
-- qe-tools=2.0.0
-- ase=3.24.0
-- matplotlib=3.10.1
-- xmlschema=3.4.3
-- jobflow=0.1.19
-- pygraphviz=1.14
-- optimade=1.2.3
 - aiida-workgraph=0.5.0
+- jobflow=0.1.19
+- pyiron_base=0.11.8
+

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

@@ -0,0 +1,10 @@
+channels:
+- conda-forge
+dependencies:
+- ase=3.24.0
+- matplotlib=3.10.1
+- xmlschema=3.4.3
+- pygraphviz=1.14
+- optimade=1.2.3
+- qe=7.2
+- qe-tools=2.0.0