Test aiida 2.9

.github/workflows/ci.yml

@@ -21,7 +21,7 @@ jobs:
         strategy:
             matrix:
                 python-version: ['3.9', '3.12']
-                aiida-core-version: ['2.8']
+                aiida-core-version: [2.9.0rc0]
             fail-fast: false
 
         runs-on: ubuntu-latest

Dockerfile

@@ -5,7 +5,7 @@
 ###############################################################################
 # 1) Global ARGs
 ###############################################################################
-ARG FULL_STACK_VER=2026.1031
+ARG FULL_STACK_VER=pr-580
 ARG QE_VER=7.4
 ARG QE_DIR=/opt/conda/envs/quantum-espresso-${QE_VER}
 ARG HQ_VER=0.19.0
@@ -91,14 +91,9 @@ RUN set -ex; \
     fi && \
     tar xf hq.tar.gz -C /opt/conda/
 
-# Install common dependencies such as pymatgen and pandas via conda,
-# to avoid building them when installing via pip
-# TODO: Remove this once it is part of the full-stack image.
-RUN mamba install aiida-core.atomic_tools -y && \
-    mamba clean --all -f -y
-
 # Install the app and its plugins into the user's local Python environment
-RUN python -m pip install --user --no-cache-dir . ${MUON_PKG} aiidalab-qe-vibroscopy aiida-bader
+RUN python -m pip install --user --no-cache-dir --no-build-isolation euphonic==1.3.2 && \
+    python -m pip install --user --no-cache-dir . ${MUON_PKG} aiidalab-qe-vibroscopy aiida-bader
 
 ENV PSEUDO_FOLDER=/tmp/pseudo
 
@@ -167,13 +162,6 @@ RUN apt-get -q update && \
     rm -rf /var/lib/apt/lists/*
 
 USER ${NB_USER}
-WORKDIR /tmp
-
-# Install common dependencies such as pymatgen and pandas via conda,
-# to avoid building them when installing via pip
-# TODO: Remove this once it is part of the full-stack image.
-RUN mamba install aiida-core.atomic_tools -y && \
-    mamba clean --all -f -y
 
 RUN python -m pip install --no-user --no-cache-dir ${AIIDA_HQ_PKG}
 

setup.cfg

@@ -27,15 +27,15 @@ install_requires =
     aiida-core~=2.5,<3
     Jinja2~=3.0
     aiida-quantumespresso~=4.12.1
-    aiidalab-widgets-base[optimade]~=2.5.0
+    aiidalab-widgets-base[optimade]~=3.0.0a3
     aiida-pseudo~=1.4
     filelock~=3.8
     importlib-resources~=5.2
     aiida-wannier90-workflows>=2.7.1,<3
     anywidget==0.9.13
     table_widget~=0.0.2
-    shakenbreak~=3.3.1  # uses hiphive, which we pin...
-    hiphive==1.3.1  # ...to avoid an spglib inconsistency
+    shakenbreak~=3.3.1
+    hiphive==1.3.1
     plotly~=5.24
     kaleido~=0.2.1
     upf_tools~=0.1.9

src/aiidalab_qe/app/static/styles/custom.css

@@ -85,33 +85,39 @@ footer {
   text-align: right;
 }
 
-.p-Accordion-child:has(.qe-app-step-ready) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-ready)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-ready);
 }
 
-.p-Accordion-child:has(.qe-app-step-configured) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-configured)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-ready);
   filter: brightness(0.95);
   -webkit-filter: brightness(0.95);
 }
 
-.p-Accordion-child:has(.qe-app-step-active) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-active)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-active);
 }
 
-.p-Accordion-child:has(.qe-app-step-success) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-success)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-success);
 }
 
-.p-Accordion-child:has(.qe-app-step-fail) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-fail)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-failed);
 }
 
-.p-Accordion-child:has(.qe-app-step-blocked) > .p-Collapse-header {
+.jupyter-widget-Accordion-child:has(.qe-app-step-blocked)
+  > .jupyter-widget-Collapse-header {
   background-color: var(--color-blocked);
 }
 
-.p-TabBar-tab {
+.jupyter-widget-TabBar-tab {
   min-width: fit-content !important;
 }
 

src/aiidalab_qe/app/utils/plugin_manager.py

@@ -461,8 +461,8 @@ def _build_ui(self) -> None:
 
             # Define the title with checkmark if installed
             title_with_icon = f"{plugin_data.get('title')} {'✅' if installed else ''}"
-            self.accordion.set_title(i, title_with_icon)
             self.accordion.children = [*self.accordion.children, box]
+            self.accordion.set_title(i, title_with_icon)
 
     def display_ui(self) -> None:
         """

tests/test_result.py

@@ -56,7 +56,7 @@ def test_workchainview(generate_qeapp_workchain):
     model.process_uuid = workchain.node.uuid
     viewer.render()
     assert len(viewer.tabs.children) == 2
-    assert viewer.tabs._titles["0"] == "Structure"  # type: ignore
+    assert viewer.tabs.titles[0] == "Structure"
 
 
 def test_summary_report(data_regression, generate_qeapp_workchain):

tests_integration/conftest.py

@@ -24,6 +24,12 @@ def docker_compose_file(pytestconfig):
     return str(Path(pytestconfig.rootdir) / "tests_integration" / "docker-compose.yml")
 
 
+@pytest.fixture(scope="session")
+def docker_setup():
+    """Start compose without Docker's --wait; notebook_service handles readiness."""
+    return ["up --build -d"]
+
+
 @pytest.fixture(scope="session")
 def docker_compose(docker_services):
     return docker_services._docker_compose

tests_integration/docker-compose.yml

@@ -5,9 +5,10 @@ services:
         image: ${REGISTRY:-}${QE_IMAGE:-aiidalab/qe}${TAG:-}
         environment:
             TZ: Europe/Zurich
-            DOCKER_STACKS_JUPYTER_CMD: notebook
             SETUP_DEFAULT_AIIDA_PROFILE: 'true'
             AIIDALAB_DEFAULT_APPS: ''
             JUPYTER_TOKEN: ${JUPYTER_TOKEN}
         ports:
             - 0.0.0.0:${AIIDALAB_PORT:-8998}:8888
+        healthcheck:
+            disable: true

tests_integration/test_app.py

@@ -24,7 +24,9 @@ def test_qe_app_select_silicon_and_confirm(
 
     # Open structure selection step
     element = WebDriverWait(driver, 60).until(
-        EC.presence_of_element_located((By.CLASS_NAME, "p-Accordion-child"))
+        EC.element_to_be_clickable(
+            (By.XPATH, "//span[contains(.,'Step 1: Select structure')]")
+        )
     )
     element.click()
     # check that element has CSS class