Update integration tests and a new one for notebooks

.github/workflows/atomistic-notebooks-compat.yml

@@ -0,0 +1,44 @@
+# This workflow is used to check the compatibility with the pyiron_atomistics
+
+name: Compatibility with pyiron_atomistics Notebooks
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    types: [labeled, opened, synchronize, reopened]
+
+jobs:
+  build:
+    if: |
+      github.event_name == 'push' ||
+      ( github.event_name == 'pull_request'  && contains(github.event.pull_request.labels.*.name, 'integration' ))
+
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Merge environment
+      shell: bash -l {0}
+      run: |
+        git clone https://github.com/pyiron/pyiron_atomistics ../pyiron_atomistics
+        cp ../pyiron_atomistics/.ci_support/environment.yml environment.yml
+        tail --lines=+4 ../pyiron_atomistics/.ci_support/environment-notebooks.yml >> environment.yml
+        echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: environment.yml
+    - name: Tests
+      shell: bash -l {0}
+      timeout-minutes: 30
+      run: |
+        pip install versioneer[toml]==0.29
+        cd ../pyiron_atomistics
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_base
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_atomistics
+        ./.ci_support/build_notebooks.sh

.github/workflows/atomistics-compat.yml

@@ -30,26 +30,26 @@ jobs:
     steps:
     - uses: actions/checkout@v4
     - name: Merge environment
+      shell: bash -l {0}
       run: |
         git clone https://github.com/pyiron/pyiron_atomistics ../pyiron_atomistics
-        grep -v "pyiron_base" ../pyiron_atomistics/.ci_support/environment.yml > ../pyiron_atomistics/environment.yml
-        cp .ci_support/environment.yml environment.yml
-        tail --lines=+4 ../pyiron_atomistics/environment.yml >> environment.yml
         echo -e "channels:\n  - conda-forge\n" > .condarc
     - name: Setup Mambaforge
       uses: conda-incubator/setup-miniconda@v3
       with:
         python-version: ${{ matrix.python-version }}
         miniforge-version: latest
         condarc-file: .condarc
-        environment-file: environment.yml
+        environment-file: ../pyiron_atomistics/.ci_support/environment.yml
     - name: Tests
       shell: bash -l {0}
       timeout-minutes: 30
       run: |
         pip install versioneer[toml]==0.29
-        pip install . --no-deps --no-build-isolation
         cd ../pyiron_atomistics
         pip install . --no-deps --no-build-isolation
+        cd ../pyiron_base
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_atomistics
         python .ci_support/pyironconfig.py
         python -m unittest discover tests/

.github/workflows/contrib-compat.yml

@@ -17,19 +17,17 @@ jobs:
     steps:
     - uses: actions/checkout@v4
     - name: Merge environment
+      shell: bash -l {0}
       run: |
         git clone https://github.com/pyiron/pyiron_contrib ../pyiron_contrib
-        grep -v "pyiron_base" ../pyiron_contrib/.ci_support/environment.yml > ../pyiron_contrib/environment.yml
-        cp .ci_support/environment.yml environment.yml
-        tail --lines=+4 ../pyiron_contrib/environment.yml >> environment.yml
         echo -e "channels:\n  - conda-forge\n" > .condarc
     - name: Setup Mambaforge
       uses: conda-incubator/setup-miniconda@v3
       with:
         python-version: '3.11'
         miniforge-version: latest
         condarc-file: .condarc
-        environment-file: environment.yml
+        environment-file: ../pyiron_contrib/.ci_support/environment.yml
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 30