Merge branch 'master' into fix/xx/mock-for-cod-query-test

.github/workflows/ci.yml

@@ -20,7 +20,7 @@ jobs:
         runs-on: ubuntu-latest
 
         steps:
-            - uses: actions/checkout@v3
+            - uses: actions/checkout@v4
 
             - name: Setup Python
               uses: actions/setup-python@v4
@@ -52,7 +52,7 @@ jobs:
         steps:
 
             - name: Check out app
-              uses: actions/checkout@v3
+              uses: actions/checkout@v4
 
             - name: Set up Python
               uses: actions/setup-python@v4
@@ -64,7 +64,7 @@ jobs:
                       **/pyproject.toml
                       **/requirements*.txt
 
-            - name: Install package
+            - name: Install package test dependencies
               run: pip install -e .[dev]
 
             - name: Set jupyter token env
@@ -117,7 +117,7 @@ jobs:
         steps:
 
             - name: Check out app
-              uses: actions/checkout@v3
+              uses: actions/checkout@v4
 
             - name: Set up Python
               uses: actions/setup-python@v4

.github/workflows/publish.yml

@@ -19,7 +19,7 @@ jobs:
 
         steps:
 
-            - uses: actions/checkout@v3
+            - uses: actions/checkout@v4
 
             - name: Set up Python 3.10
               uses: actions/setup-python@v2

pyproject.toml

@@ -15,7 +15,8 @@ filterwarnings = [
     # TODO: This comes from a transitive dependency of optimade_client
     # Remove this when this issue is addressed:
     # https://github.com/CasperWA/ipywidgets-extended/issues/85
-    'ignore:metadata.*trait.*<traitlets.traitlets.Unicode object:DeprecationWarning:traitlets',
+    'ignore::DeprecationWarning:ipywidgets_extended',
+    'ignore:metadata.*traitlets.traitlets.Unicode object:DeprecationWarning:traitlets',
     # For some reason we get this error, perhaps because we do
     # not unload the AiiDA profile? Let's ignore this for now.
     # E pytest.PytestUnraisableExceptionWarning: Exception ignored in: <function Popen.__del__>
@@ -24,6 +25,7 @@ filterwarnings = [
     # E     _warn("subprocess %s is still running" % self.pid,
     # E ResourceWarning: subprocess 382685 is still running
     'ignore:Exception ignored in:pytest.PytestUnraisableExceptionWarning:_pytest',
+    'ignore::DeprecationWarning:pytest_html',
     'ignore::DeprecationWarning:jupyter_client',
     'ignore::DeprecationWarning:selenium',
     'ignore::DeprecationWarning:pytest_selenium',

setup.cfg

@@ -28,6 +28,7 @@ install_requires =
     bokeh~=2.0
     humanfriendly~=10.0
     ipytree~=0.2
+    traitlets~=5.9.0
     ipywidgets~=7.7
     widgetsnbextension<3.6.3
     more-itertools~=8.0
@@ -45,9 +46,12 @@ dev =
     bumpver==2021.1114
     pgtest==1.3.1
     pre-commit==2.10.1
-    pytest~=6.2
+    # NOTE: pytest-selenium currently incompatible with pytest>=7.2
+    # Maybe could be made to work by installing 'py' dependency, see:
+    # https://docs.pytest.org/en/7.4.x/changelog.html#pytest-7-2-0-2022-10-23
+    pytest~=7.1.0
     pytest-cov~=4.0
-    pytest-docker~=1.0
+    pytest-docker~=2.0
     pytest-selenium~=4.0
     pytest-timeout~=2.2
     selenium~=4.7.0

tests/test_computational_resources.py

@@ -502,7 +502,7 @@ def test_resource_setup_widget_default():
     # and the computer/code setup widget will be updated accordingly.
     w.comp_resources_database.domain_selector.value = "daint.cscs.ch"
     w.comp_resources_database.computer_selector.value = "mc"
-    w.comp_resources_database.code_selector.value = "QE-7.2-exe-template"
+    w.comp_resources_database.code_selector.value = "QuantumESPRESSO-7.2"
 
     # Test before the template is filled, the warning message is displayed.
     w._on_quick_setup()
@@ -584,7 +584,7 @@ def test_resource_setup_widget_for_password_configure(monkeypatch, tmp_path):
     # and the computer/code setup widget will be updated accordingly.
     w.comp_resources_database.domain_selector.value = "merlin.psi.ch"
     w.comp_resources_database.computer_selector.value = "cpu"
-    w.comp_resources_database.code_selector.value = "QE-7.0-exe-template"
+    w.comp_resources_database.code_selector.value = "QuantumESPRESSO-7.0"
 
     # Fill in the computer name and trigger the setup button again, the message should be updated.
     for (
@@ -651,7 +651,7 @@ def test_resource_setup_widget_computer_change_code_reset():
     # and the computer/code setup widget will be updated accordingly.
     w.comp_resources_database.domain_selector.value = "daint.cscs.ch"
     w.comp_resources_database.computer_selector.value = "mc"
-    w.comp_resources_database.code_selector.value = "QE-7.2-exe-template"
+    w.comp_resources_database.code_selector.value = "QuantumESPRESSO-7.2"
 
     assert w.template_code._help_text.layout.display == "block"
 
@@ -668,7 +668,7 @@ def test_resource_setup_widget_detailed_setup():
 
     w.comp_resources_database.domain_selector.value = "daint.cscs.ch"
     w.comp_resources_database.computer_selector.value = "mc"
-    w.comp_resources_database.code_selector.value = "pw-7.0"
+    w.comp_resources_database.code_selector.value = "cp2k-9.1"
 
     # Test the detailed setup widget is displayed with the label updated because the
     # information can get from the default of the template variables.
@@ -735,7 +735,7 @@ def test_computer_resource_setup_widget_default(monkeypatch, tmp_path):
 
     w_resource.comp_resources_database.domain_selector.value = "merlin.psi.ch"
     w_resource.comp_resources_database.computer_selector.value = "cpu"
-    w_resource.comp_resources_database.code_selector.value = "QE-7.0-exe-template"
+    w_resource.comp_resources_database.code_selector.value = "QuantumESPRESSO-7.0"
 
     # Fill in the computer name and trigger the setup button again, the message should be updated.
     for (

tests_notebooks/conftest.py

@@ -61,7 +61,7 @@ def notebook_service(docker_ip, docker_services, aiidalab_exec):
     aiidalab_exec("chmod -R a+rw /home/jovyan/apps/aiidalab-widgets-base", user="root")
 
     # Install AWB with extra dependencies for SmilesWidget
-    aiidalab_exec("pip install -U .[smiles]")
+    aiidalab_exec("pip install --no-cache-dir .[smiles]")
 
     # `port_for` takes a container port and returns the corresponding host port
     port = docker_services.port_for("aiidalab", 8888)

tests_notebooks/test_notebooks.py

@@ -114,7 +114,7 @@ def test_computational_resources_code_setup(
     selenium_driver, aiidalab_exec, final_screenshot
 ):
     """Test the quicksetup of the code"""
-    # check the code cp2k is not in code list
+    # check the code CP2K is not in code list
     output = aiidalab_exec("verdi code list").decode().strip()
     assert "cp2k" not in output
 
@@ -148,6 +148,6 @@ def test_computational_resources_code_setup(
     ).click()
     time.sleep(1.0)
 
-    # check the new code pw-7.0@daint-mc is in code list
+    # check the new code cp2k-9.1@daint-mc is in code list
     output = aiidalab_exec("verdi code list").decode().strip()
     assert "cp2k-9.1@daint-mc" in output