Merge pull request #46 from materialdigital/aiida_ci

Add continuous integration for new AiiDA example

.github/workflows/aiida.yml

@@ -15,13 +15,14 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
     - name: Tests
       shell: bash -l {0}
       run: |
         pip install -e aiida_qe_basic
         conda install -c conda-forge jupyter papermill
+        verdi presto
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
         papermill aiida.ipynb aiida-out.ipynb -k "python3"

.github/workflows/basic.yml

@@ -15,7 +15,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
     - name: Tests

.github/workflows/book.yml

@@ -11,7 +11,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: book/environment.yml
         auto-activate-base: false
     - name: Install Jupyterbook

.github/workflows/delpoy.yml

@@ -12,7 +12,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: book/environment.yml
         auto-activate-base: false
     - name: Install Jupyterbook

.github/workflows/jobflow.yml

@@ -15,7 +15,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
     - name: Tests

.github/workflows/pyiron.yml

@@ -15,7 +15,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
-        python-version: "3.11"
+        python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
     - name: Tests

environment.yml

@@ -1,14 +1,14 @@
 channels:
 - conda-forge
 dependencies:
-- python=3.11
+- python=3.12
 - pyiron_base=0.10.6
 - qe=7.2
 - qe-tools=2.0.0
 - ase=3.23.0
-- matplotlib=3.8.4
-- xmlschema=3.3.1
+- matplotlib=3.9.2
+- xmlschema=3.4.2
 - jobflow=0.1.18
-- pymatgen=2024.3.1
-- aiida-core=2.5.2
-- aiida-core.services
+- pymatgen=2024.10.29
+- aiida-core=2.6.2
+- aiida-shell=0.8.0

postBuild

@@ -1 +1,2 @@
 pip install -e aiida_qe_basic
+verdi presto