Update CI to do unit tests

.github/dependabot.yml

@@ -0,0 +1,12 @@
+---
+version: 2
+updates:
+# Maintain dependencies for GitHub Actions
+    - package-ecosystem: github-actions
+      directory: /
+      schedule:
+          interval: monthly
+      groups:
+          gha-dependencies:
+              patterns:
+                  - '*'

.github/workflows/ci.yml

@@ -1,66 +1,96 @@
 ---
 # Run basic tests for this app on the latest aiidalab-docker image.
 
-name: continuous-integration
+name: CI unit test
 
 on: [push, pull_request]
 
 jobs:
 
-    pre-commit:
+    fast-tests:
+
         runs-on: ubuntu-latest
+        timeout-minutes: 10
 
         steps:
-            - uses: actions/checkout@v2
+            - uses: actions/checkout@v4
 
-            - name: Setup Python
-              uses: actions/setup-python@v2
+            - name: Set up Python 3.10
+              uses: actions/setup-python@v5
               with:
-                  python-version: '3.10'
-
-            - name: Install dependencies
-              run: pip install -U pre-commit==2.10.0
+                  python-version: "3.10"
 
-            - name: Run pre-commit
-              run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+            - name: Install uv
+              run: |
+                  curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.4/uv-installer.sh | sh
 
-    test:
-        needs: [pre-commit]
+            - name: Install dependencies for test
+              run: |
+                  uv pip install .[dev]
 
-        strategy:
-            matrix:
-                python-version: ['3.9', '3.10']
+            - name: Pull the image and Run pytest
+              run: |
+                  pytest -v tests -m "not slow"
 
-        services:
-            rabbitmq:
-                image: rabbitmq:3.8.14-management
-                ports:
-                    - 5672:5672
-                    - 15672:15672
+    slow-tests:
 
+        needs: [fast-tests]
         runs-on: ubuntu-latest
-        timeout-minutes: 40
+        timeout-minutes: 30
 
         steps:
-            - uses: actions/checkout@v2
+            - uses: actions/checkout@v4
 
-            - name: Cache Python dependencies
-              uses: actions/cache@v1
+            - name: Set up Python 3.10
+              uses: actions/setup-python@v5
               with:
-                  path: ~/.cache/pip
-                  key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }}
-                  restore-keys: pip-${{ matrix.python-version }}-tests
+                  python-version: "3.10"
 
-            - name: Set up Python ${{ matrix.python-version }}
-              uses: actions/setup-python@v2
-              with:
-                  python-version: ${{ matrix.python-version }}
+            - name: Install uv
+              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.4/uv-installer.sh | sh
 
             - name: Install dependencies for test
               run: |
-                  pip install -U pip==22.3.1
-                  pip install -U .[tests]
+                  uv pip install .[dev]
+
+            - name: Pull the image and Run pytest
+              run: |
+                  pytest -v tests -m "slow"
+
+    edge-aiida-core-tests:
+        # This is to test the plugin is compatible with the main branch of aiida-core
+
+        needs: [slow-tests]
+        runs-on: ubuntu-latest
+        timeout-minutes: 30
+
+        steps:
+            - uses: actions/checkout@v4
+
+            - name: Set up Python 3.10
+              uses: actions/setup-python@v5
+              with:
+                  python-version: "3.10"
+
+            - name: Install uv
+              run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.4/uv-installer.sh | sh
+
+            - name: Install dependencies and edge aiida-core for test
+              run: |
+                  uv pip install .[dev]
+                  pip uninstall --yes aiida-core
+                  git clone --depth 1 https://github.com/aiidateam/aiida-core.git
+                  uv pip install ./aiida-core
+
+            - name: Check aiida-core version is the edget ('post' in version tag)
+              run: |
+                  if verdi --version | grep -q "post"; then
+                    echo $(verdi --version)
+                  else
+                    echo $(verdi --version)
+                    exit 1
+                  fi
 
             - name: Pull the image and Run pytest
               run: |
-                pytest -sv tests
+                  pytest -v tests

src/aiida_sssp_workflow/workflows/measure/transferability.py

@@ -340,6 +340,7 @@ def prepare_evaluate_builder(
 
         builder = self._EVALUATE_WORKCHAIN.get_builder()
 
+        builder.metadata.call_link_label = f"{configuration}"
         builder.clean_workdir = (
             self.inputs.clean_workdir
         )  # sync with the main workchain

tests/conftest.py

@@ -48,7 +48,7 @@ def _code_generator(bin):
             label=f"{bin}-docker",
             default_calc_job_plugin=plugin,
             filepath_executable=exec_path,
-            image_name="ghcr.io/containers4hpc/quantum-espresso:v2024.1001",
+            image_name="ghcr.io/cnts4sci/quantum-espresso:edge",
             wrap_cmdline_params=True,
             engine_command=engine_command,
             use_double_quotes=True,

tests/workflows/convergence/test_base/test_run_default_sssp_workflow_convergence_bands_.yml

@@ -19,7 +19,7 @@ bands:
       Al: Al<md5=a2ca6568aad2214016a12794e7e55b1e>
 clean_workdir: true
 fermi_shift: 10.0
-init_nbands_factor: 3.0
+init_nbands_factor: 3
 kpoints_distance_bands: 0.5
 run_band_structure: false
 scf:

tests/workflows/measure/test_transferability.py

@@ -42,13 +42,15 @@ def test_run_default_check_inner_eos_inputs(
     assert "test" in node.description
 
     # Check the first EOS (SC) use (25, 100) cutoffs
-    pw_parameters_SC = node.called[2].inputs.eos.pw.parameters
+
+    outgoing: orm.LinkManager = node.base.links.get_outgoing()
+    pw_parameters_SC = outgoing.get_node_by_label("SC").inputs.eos.pw.parameters
     assert isinstance(pw_parameters_SC["SYSTEM"]["ecutwfc"], int)
     assert pw_parameters_SC["SYSTEM"]["ecutwfc"] == 25
     assert pw_parameters_SC["SYSTEM"]["ecutrho"] == 100
 
-    # Check the first EOS (XO) use (30, 120) cutoffs
-    pw_parameters_XO = node.called[3].inputs.eos.pw.parameters
+    # Check the first EOS (XO) use (30, 120) cutoffs from Oxygen
+    pw_parameters_XO = outgoing.get_node_by_label("XO").inputs.eos.pw.parameters
     assert isinstance(pw_parameters_XO["SYSTEM"]["ecutwfc"], int)
     assert pw_parameters_XO["SYSTEM"]["ecutwfc"] == 30
     assert pw_parameters_XO["SYSTEM"]["ecutrho"] == 120