Fix/406/default calc job plugin (#409)

After migrate to AiiDA 2.1, we use InstalledCode to replace the legacy Code class to set the code.
The installedCode accepting the `default_calc_job_plugin` inherit from `AbstractCode` class as parameter to initialize code object the input calcjob plugin, not the `input_plugin` for the legacy Code class.

In this PR, we also add the tests for the computational resource widget by testing the setup a code using quick setup.
Meanwhile, the fixtures are ironed up for clarity.

Co-authored-by: Daniel Hollas <[email protected]>

aiidalab_widgets_base/computational_resources.py

@@ -46,7 +46,7 @@ class ComputationalResourcesWidget(ipw.VBox):
     codes = traitlets.Dict(allow_none=True)
     allow_hidden_codes = traitlets.Bool(False)
     allow_disabled_computers = traitlets.Bool(False)
-    input_plugin = traitlets.Unicode(allow_none=True)
+    default_calc_job_plugin = traitlets.Unicode(allow_none=True)
 
     def __init__(self, description="Select code:", path_to_root="../", **kwargs):
         """Dropdown for Codes for one input plugin.
@@ -82,7 +82,7 @@ def __init__(self, description="Select code:", path_to_root="../", **kwargs):
 
         # Setting up codes and computers.
         self.comp_resources_database = ComputationalResourcesDatabaseWidget(
-            input_plugin=self.input_plugin
+            default_calc_job_plugin=self.default_calc_job_plugin
         )
 
         self.ssh_computer_setup = SshComputerSetup()
@@ -166,7 +166,7 @@ def _get_codes(self):
             for c in orm.QueryBuilder()
             .append(
                 orm.Code,
-                filters={"attributes.input_plugin": self.input_plugin},
+                filters={"attributes.input_plugin": self.default_calc_job_plugin},
             )
             .all()
             if c[0].computer.is_user_configured(user)
@@ -188,9 +188,7 @@ def refresh(self, _=None):
         with self.hold_trait_notifications():
             self.code_select_dropdown.options = self._get_codes()
             if not self.code_select_dropdown.options:
-                self.output.value = (
-                    f"No codes found for input plugin '{self.input_plugin}'."
-                )
+                self.output.value = f"No codes found for default calcjob plugin '{self.default_calc_job_plugin}'."
                 self.code_select_dropdown.disabled = True
             else:
                 self.code_select_dropdown.disabled = False
@@ -977,13 +975,14 @@ def __init__(self, path_to_root="../", **kwargs):
             style=STYLE,
         )
 
-        # Computer on which the code is installed. Two dlinks are needed to make sure we get a Computer instance.
+        # Computer on which the code is installed. The value of this widget is
+        # the UUID of the selected computer.
         self.computer = ComputerDropdownWidget(
             path_to_root=path_to_root,
         )
 
         # Code plugin.
-        self.input_plugin = ipw.Dropdown(
+        self.default_calc_job_plugin = ipw.Dropdown(
             options=sorted(
                 (ep.name, ep.name)
                 for ep in plugins.entry_point.get_entry_points("aiida.calculations")
@@ -1001,7 +1000,7 @@ def __init__(self, path_to_root="../", **kwargs):
             style=STYLE,
         )
 
-        self.remote_abs_path = ipw.Text(
+        self.filepath_executable = ipw.Text(
             placeholder="/path/to/executable",
             description="Absolute path to executable:",
             layout=LAYOUT,
@@ -1033,9 +1032,9 @@ def __init__(self, path_to_root="../", **kwargs):
         children = [
             self.label,
             self.computer,
-            self.input_plugin,
+            self.default_calc_job_plugin,
             self.description,
-            self.remote_abs_path,
+            self.filepath_executable,
             self.use_double_quotes,
             self.prepend_text,
             self.append_text,
@@ -1044,10 +1043,10 @@ def __init__(self, path_to_root="../", **kwargs):
         ]
         super().__init__(children, **kwargs)
 
-    @traitlets.validate("input_plugin")
-    def _validate_input_plugin(self, proposal):
+    @traitlets.validate("default_calc_job_plugin")
+    def _validate_default_calc_job_plugin(self, proposal):
         plugin = proposal["value"]
-        return plugin if plugin in self.input_plugin.options else None
+        return plugin if plugin in self.default_calc_job_plugin.options else None
 
     def on_setup_code(self, _=None):
         """Setup an AiiDA code."""
@@ -1060,7 +1059,6 @@ def on_setup_code(self, _=None):
 
             items_to_configure = [
                 "label",
-                "computer",
                 "description",
                 "default_calc_job_plugin",
                 "filepath_executable",
@@ -1071,24 +1069,25 @@ def on_setup_code(self, _=None):
 
             kwargs = {key: getattr(self, key).value for key in items_to_configure}
 
+            # set computer from its widget value the UUID of the computer.
+            computer = orm.load_computer(self.computer.value)
+
             # Checking if the code with this name already exists
             qb = orm.QueryBuilder()
-            qb.append(
-                orm.Computer, filters={"uuid": kwargs["computer"].uuid}, tag="computer"
-            )
+            qb.append(orm.Computer, filters={"uuid": computer.uuid}, tag="computer")
             qb.append(
                 orm.InstalledCode,
                 with_computer="computer",
                 filters={"label": kwargs["label"]},
             )
             if qb.count() > 0:
                 self.message = (
-                    f"Code {kwargs['label']}@{kwargs['computer'].label} already exists."
+                    f"Code {kwargs['label']}@{computer.label} already exists."
                 )
                 return False
 
             try:
-                code = orm.InstalledCode(**kwargs)
+                code = orm.InstalledCode(computer=computer, **kwargs)
             except (common.exceptions.InputValidationError, KeyError) as exception:
                 self.message = f"Invalid inputs: {exception}"
                 return False
@@ -1114,7 +1113,7 @@ def _reset(self):
         self.label.value = ""
         self.computer.value = ""
         self.description.value = ""
-        self.remote_abs_path.value = ""
+        self.filepath_executable.value = ""
         self.use_double_quotes.value = False
         self.prepend_text.value = ""
         self.append_text.value = ""
@@ -1130,7 +1129,7 @@ def _observe_code_setup(self, _=None):
             self._reset()
         for key, value in self.code_setup.items():
             if hasattr(self, key):
-                if key == "input_plugin":
+                if key == "default_calc_job_plugin":
                     try:
                         getattr(self, key).label = value
                     except traitlets.TraitError:

aiidalab_widgets_base/databases.py

@@ -205,7 +205,7 @@ def _update_structure(self, change: dict) -> None:
 class ComputationalResourcesDatabaseWidget(ipw.VBox):
     """Extract the setup of a known computer from the AiiDA code registry."""
 
-    input_plugin = traitlets.Unicode(allow_none=True)
+    default_calc_job_plugin = traitlets.Unicode(allow_none=True)
     ssh_config = traitlets.Dict()
     computer_setup = traitlets.Dict()
     code_setup = traitlets.Dict()
@@ -261,7 +261,10 @@ def clean_up_database(self, database, plugin):
                     database[domain][computer].keys()
                     - {"computer-configure", "computer-setup"}
                 ):
-                    if plugin != database[domain][computer][code]["input_plugin"]:
+                    if (
+                        plugin
+                        != database[domain][computer][code]["default_calc_job_plugin"]
+                    ):
                         del database[domain][computer][code]
                 # If no codes remained that correspond to the chosen plugin, remove the computer.
                 if (
@@ -284,11 +287,11 @@ def clean_up_database(self, database, plugin):
 
     def update(self, _=None):
         database = requests.get(
-            "https://aiidateam.github.io/aiida-code-registry/database_v2.json"
+            "https://aiidateam.github.io/aiida-code-registry/database_v2_1.json"
         ).json()
         self.database = (
-            self.clean_up_database(database, self.input_plugin)
-            if self.input_plugin
+            self.clean_up_database(database, self.default_calc_job_plugin)
+            if self.default_calc_job_plugin
             else database
         )
 
@@ -375,6 +378,6 @@ def _code_changed(self, _=None):
 
             self.code_setup = code_setup
 
-    @default("input_plugin")
-    def _default_input_plugin(self):
+    @default("default_calc_job_plugin")
+    def _default_calc_job_plugin(self):
         return None

notebooks/computational_resources.ipynb

@@ -30,7 +30,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "resources = awb.ComputationalResourcesWidget(input_plugin='quantumespresso.pw')"
+    "resources = awb.ComputationalResourcesWidget()"
    ]
   },
   {

tests/conftest.py

@@ -28,20 +28,32 @@ def screenshot_dir():
 
 
 @pytest.fixture(scope="session")
-def notebook_service(docker_ip, docker_services):
-    """Ensure that HTTP service is up and responsive."""
+def docker_compose(docker_services):
+    return docker_services._docker_compose
+
+
+@pytest.fixture(scope="session")
+def aiidalab_exec(docker_compose):
+    def execute(command, user=None, **kwargs):
+        workdir = "/home/jovyan/apps/aiidalab-widgets-base"
+        if user:
+            command = f"exec --workdir {workdir} -T --user={user} aiidalab {command}"
+        else:
+            command = f"exec --workdir {workdir} -T aiidalab {command}"
 
-    docker_compose = docker_services._docker_compose
+        return docker_compose.execute(command, **kwargs)
 
+    return execute
+
+
+@pytest.fixture(scope="session", autouse=True)
+def notebook_service(docker_ip, docker_services, aiidalab_exec):
+    """Ensure that HTTP service is up and responsive."""
     # Directory ~/apps/aiidalab-widgets-base/ is mounted by docker,
     # make it writeable for jovyan user, needed for `pip install`
-    chmod_command = "exec -T -u root aiidalab bash -c 'chmod -R a+rw /home/jovyan/apps/aiidalab-widgets-base'"
-    docker_compose.execute(chmod_command)
-
-    install_command = "bash -c 'pip install .'"
-    command = f"exec --workdir /home/jovyan/apps/aiidalab-widgets-base -T aiidalab {install_command}"
+    aiidalab_exec("chmod -R a+rw /home/jovyan/apps/aiidalab-widgets-base", user="root")
 
-    docker_compose.execute(command)
+    aiidalab_exec("pip install -U .")
 
     # `port_for` takes a container port and returns the corresponding host port
     port = docker_services.port_for("aiidalab", 8888)

tests/test_notebooks.py

@@ -59,7 +59,40 @@ def test_eln_import(selenium_driver, screenshot_dir):
     driver.get_screenshot_as_file(f"{screenshot_dir}/eln-import.png")
 
 
-def test_computational_resources(selenium_driver, screenshot_dir):
+def test_computational_resources_code_setup(
+    selenium_driver, aiidalab_exec, screenshot_dir
+):
+    """Test the quicksetup of the code"""
+    # check the code pw-7.0 is not in code list
+    output = aiidalab_exec("verdi code list").decode().strip()
+    assert "pw-7.0" not in output
+
     driver = selenium_driver("notebooks/computational_resources.ipynb")
-    driver.find_element(By.XPATH, '//button[text()="Setup new code"]')
+
+    # click the "Setup new code" button
+    driver.find_element(By.XPATH, '//button[text()="Setup new code"]').click()
+
+    # Select daint.cscs.ch domain
+    driver.find_element(By.XPATH, '//option[text()="daint.cscs.ch"]').click()
+
+    # Select computer multicore
+    driver.find_element(By.XPATH, '//option[text()="multicore"]').click()
+
+    # select code pw-7.0-multicore
+    driver.find_element(By.XPATH, '//option[text()="pw-7.0-multicore"]').click()
+
+    # fill the SSH username
+    driver.find_element(
+        By.XPATH, "//label[text()='SSH username:']/following-sibling::input"
+    ).send_keys("dummyuser")
+
+    # click the quick setup
+    driver.find_element(By.XPATH, '//button[text()="Quick Setup"]').click()
+    time.sleep(1.0)
+
+    # check the new code pw-7.0@daint-mc is in code list
+    output = aiidalab_exec("verdi code list").decode().strip()
+    assert "pw-7.0@daint-mc" in output
+
+    # take screenshots
     driver.get_screenshot_as_file(f"{screenshot_dir}/computational-resources.png")