Add interface for cp2k

.ci_support/environment-cp2k.yml

@@ -0,0 +1,4 @@
+channels:
+- conda-forge
+dependencies:
+- cp2k =2024.1

.github/workflows/unittests-cp2k.yml

@@ -0,0 +1,39 @@
+name: cp2k Unittest Linux 3.11
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Merge Notebook environment
+      run: |
+        cp .ci_support/environment.yml environment.yml
+        tail --lines=+4 .ci_support/environment-cp2k.yml >> environment.yml
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: '3.11'
+        miniforge-variant: Mambaforge
+        channels: conda-forge
+        channel-priority: strict
+        activate-environment: my-env
+        environment-file: environment.yml
+        use-mamba: true
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 30
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest tests/test_evcurve_cp2k.py
+        python -m unittest tests/test_elastic_cp2k.py
+        python -m unittest tests/test_phonons_cp2k.py
+      env:
+        OMPI_MCA_plm: isolated
+        OMPI_MCA_btl_vader_single_copy_mechanism: none
+        OMPI_MCA_rmaps_base_oversubscribe: yes