Merge branch 'master' into unpin-ase

.github/workflows/ci.yml

@@ -11,7 +11,7 @@ on:
 
 env:
     FORCE_COLOR: "1"
-    UV_VERSION: "0.4.6"
+    UV_VERSION: "0.5.28"
 
 # https://docs.github.com/en/actions/using-jobs/using-concurrency
 concurrency:
@@ -27,10 +27,10 @@ jobs:
             matrix:
                 browser: [Chrome, Firefox]
                 # test on the latest and the oldest supported version
-                aiida-core-version: [2.1.2, 2.6.2]
+                aiida-core-version: [2.1.2, 2.6.3]
             fail-fast: false
 
-        runs-on: ubuntu-latest
+        runs-on: ubuntu-22.04
         timeout-minutes: 30
 
         steps:
@@ -44,7 +44,7 @@ jobs:
                   python-version: '3.10'
 
             - name: Setup uv
-              uses: astral-sh/setup-uv@v1
+              uses: astral-sh/setup-uv@v5
               with:
                   version: ${{ env.UV_VERSION }}
 
@@ -90,10 +90,10 @@ jobs:
             matrix:
                 python-version: ['3.9', '3.11']
                 # Test on the latest and oldest supported version
-                aiida-core-version: [2.2.2, 2.6.2]
+                aiida-core-version: [2.2.2, 2.6.3]
             fail-fast: false
 
-        runs-on: ubuntu-latest
+        runs-on: ubuntu-24.04
         timeout-minutes: 30
         services:
             rabbitmq:
@@ -114,7 +114,7 @@ jobs:
                   python-version: ${{ matrix.python-version }}
 
             - name: Setup uv
-              uses: astral-sh/setup-uv@v1
+              uses: astral-sh/setup-uv@v5
               with:
                   version: ${{ env.UV_VERSION }}
 
@@ -131,7 +131,7 @@ jobs:
               run: pytest -v tests --cov=aiidalab_widgets_base
 
             - name: Upload coverage reports to Codecov
-              uses: codecov/codecov-action@v4
+              uses: codecov/codecov-action@v5
               with:
                   flags: python-${{ matrix.python-version }}
                   token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/publish.yml

@@ -17,7 +17,7 @@ jobs:
     build:
 
         name: Build package
-        runs-on: ubuntu-latest
+        runs-on: ubuntu-24.04
 
         steps:
 
@@ -52,7 +52,7 @@ jobs:
         if: github.repository_owner == 'aiidalab'
 
         needs: [build]
-        runs-on: ubuntu-latest
+        runs-on: ubuntu-24.04
 
         environment:
             name: Test PyPI
@@ -79,7 +79,7 @@ jobs:
         if: startsWith(github.ref, 'refs/tags/v') && github.repository_owner == 'aiidalab'
 
         needs: [build, publish-test]
-        runs-on: ubuntu-latest
+        runs-on: ubuntu-24.04
 
         environment:
             name: PyPI

.pre-commit-config.yaml

@@ -4,7 +4,7 @@ ci:
 
 repos:
     - repo: https://github.com/pre-commit/pre-commit-hooks
-      rev: v4.6.0
+      rev: v5.0.0
       hooks:
           - id: check-json
           - id: check-yaml
@@ -13,7 +13,7 @@ repos:
             exclude: miscellaneous/structures
 
     - repo: https://github.com/astral-sh/ruff-pre-commit
-      rev: v0.5.0
+      rev: v0.9.1
       hooks:
           - id: ruff-format
             exclude: ^docs/.*
@@ -27,11 +27,11 @@ repos:
             args: [--preserve-quotes]
 
     - repo: https://github.com/sirosen/check-jsonschema
-      rev: 0.28.6
+      rev: 0.31.0
       hooks:
           - id: check-github-workflows
 
     - repo: https://github.com/kynan/nbstripout
-      rev: 0.7.1
+      rev: 0.8.1
       hooks:
           - id: nbstripout

.readthedocs.yml

@@ -10,10 +10,17 @@ build:
     os: ubuntu-22.04
     tools:
         python: '3.11'
-    commands:
-        - asdf plugin add uv
-        - asdf install uv 0.1.44
-        - asdf global uv 0.1.44
-        - uv venv
-        - uv pip install .[docs]
-        - .venv/bin/python -m sphinx -W --keep-going -d _build/doctrees -D language=en -b html docs/source $READTHEDOCS_OUTPUT/html
+    jobs:
+        pre_create_environment:
+            - asdf plugin add uv
+            - asdf install uv 0.5.17
+            - asdf global uv 0.5.17
+        create_environment:
+            - uv venv $READTHEDOCS_VIRTUALENV_PATH
+        install:
+            - uv pip install .[docs] --no-cache --prefix $READTHEDOCS_VIRTUALENV_PATH
+
+sphinx:
+    builder: html
+    fail_on_warning: true
+    configuration: docs/source/conf.py

aiidalab_widgets_base/__init__.py

@@ -91,13 +91,13 @@ def is_running_in_jupyter():
 
 __all__ = [
     "AiidaNodeViewWidget",
-    "BasicStructureEditor",
     "BasicCellEditor",
+    "BasicStructureEditor",
+    "CodQueryWidget",
     "CodeDatabaseWidget",
     "CodeDropdown",
-    "CodQueryWidget",
-    "ComputerDatabaseWidget",
     "ComputationalResourcesWidget",
+    "ComputerDatabaseWidget",
     "ComputerDropdownWidget",
     "ElnConfigureWidget",
     "ElnExportWidget",
@@ -129,4 +129,4 @@ def is_running_in_jupyter():
     "viewer",
 ]
 
-__version__ = "2.3.0a2"
+__version__ = "2.3.0a3"

aiidalab_widgets_base/computational_resources.py

@@ -61,6 +61,8 @@ def __init__(
         enable_detailed_setup=True,
         clear_after=None,
         default_calc_job_plugin=None,
+        include_setup_widget=True,
+        fetch_codes=True,
         **kwargs,
     ):
         """Dropdown for Codes for one input plugin.
@@ -73,7 +75,7 @@ def __init__(
         self.setup_message = StatusHTML(clear_after=clear_after)
         self.code_select_dropdown = ipw.Dropdown(
             description=description,
-            disabled=True,
+            disabled=fetch_codes,  # disable if handled internally, enable otherwise
             value=None,
             style={"description_width": "initial"},
         )
@@ -95,33 +97,45 @@ def __init__(
             self.refresh, names=["allow_disabled_computers", "allow_hidden_codes"]
         )
 
-        self.btn_setup_new_code = ipw.ToggleButton(description="Setup new code")
-        self.btn_setup_new_code.observe(self._setup_new_code, "value")
+        self._default_user_email = orm.User.collection.get_default().email
 
-        self._setup_new_code_output = ipw.Output(layout={"width": self._output_width})
+        selection_row = ipw.HBox(
+            children=[
+                self.code_select_dropdown,
+            ]
+        )
 
-        self._default_user_email = orm.User.collection.get_default().email
+        children = [selection_row]
 
-        children = [
-            ipw.HBox([self.code_select_dropdown, self.btn_setup_new_code]),
-            self._setup_new_code_output,
-            self.output,
-        ]
-        super().__init__(children=children, **kwargs)
+        if include_setup_widget:
+            self.btn_setup_new_code = ipw.ToggleButton(description="Setup new code")
+            self.btn_setup_new_code.observe(self._setup_new_code, "value")
 
-        # Computer/code setup
-        self.resource_setup = _ResourceSetupBaseWidget(
-            default_calc_job_plugin=self.default_calc_job_plugin,
-            enable_quick_setup=enable_quick_setup,
-            enable_detailed_setup=enable_detailed_setup,
-        )
-        self.resource_setup.observe(self.refresh, "success")
-        tl.dlink(
-            (self.resource_setup, "message"),
-            (self.setup_message, "message"),
-        )
+            selection_row.children += (self.btn_setup_new_code,)
 
-        self.refresh()
+            self._setup_new_code_output = ipw.Output(
+                layout={"width": self._output_width}
+            )
+            children.append(self._setup_new_code_output)
+
+            # Computer/code setup
+            self.resource_setup = ResourceSetupBaseWidget(
+                default_calc_job_plugin=self.default_calc_job_plugin,
+                enable_quick_setup=enable_quick_setup,
+                enable_detailed_setup=enable_detailed_setup,
+            )
+            self.resource_setup.observe(self.refresh, "success")
+            tl.dlink(
+                (self.resource_setup, "message"),
+                (self.setup_message, "message"),
+            )
+
+        children.append(self.output)
+
+        super().__init__(children=children, **kwargs)
+
+        if fetch_codes:
+            self.refresh()
 
     def _get_codes(self):
         """Query the list of available codes."""
@@ -1179,6 +1193,13 @@ def on_setup_code(self, _=None):
         with self.setup_code_out:
             clear_output()
 
+            if not self.label.value:
+                self.message = wrap_message(
+                    "Please provide a code label.",
+                    MessageLevel.WARNING,
+                )
+                return False
+
             if not self.computer.value:
                 self.message = wrap_message(
                     "Please select an existing computer.",
@@ -1215,7 +1236,7 @@ def on_setup_code(self, _=None):
             qb = orm.QueryBuilder()
             qb.append(orm.Computer, filters={"uuid": computer.uuid}, tag="computer")
             qb.append(
-                orm.AbstractCode,
+                orm.Code,
                 with_computer="computer",
                 filters={"label": kwargs["label"]},
             )
@@ -1576,7 +1597,7 @@ def fill(self):
                 # if the widget is not filled, use the original template var string e.g. {{ var }}
                 inp_dict = {}
                 for _var in line.vars:
-                    if self._template_variables[_var].widget.value == "":
+                    if self._template_variables[_var].widget.value in ("", None):
                         variable_key = self._template_variables[_var].widget.description
                         self.unfilled_variables.append(variable_key.strip(":"))
                         inp_dict[_var] = "{{ " + _var + " }}"
@@ -1598,7 +1619,7 @@ def _on_template_variable_filled(self, _):
         self.fill()
 
 
-class _ResourceSetupBaseWidget(ipw.VBox):
+class ResourceSetupBaseWidget(ipw.VBox):
     """The widget that allows to setup a computer and code.
     This is the building block of the `ComputationalResourcesDatabaseWidget` which
     will be directly used by the user.
@@ -1645,6 +1666,11 @@ def __init__(
             default_calc_job_plugin=default_calc_job_plugin,
             show_reset_button=False,
         )
+        ipw.dlink(
+            (self.comp_resources_database, "configured"),
+            (self.quick_setup_button, "disabled"),
+            lambda configured: not configured,
+        )
 
         # All templates
         self.template_computer_setup = TemplateVariablesWidget()
@@ -1863,14 +1889,22 @@ def _on_quick_setup(self, _=None):
             )
             return
 
+        # Raise error if the code is not selected.
+        if not self.comp_resources_database.code_selector.value:
+            self.message = wrap_message(
+                "Please select a code from the database.",
+                MessageLevel.ERROR,
+            )
+            return
+
         # Check if all the template variables are filled.
         # If not raise a warning and return (skip the setup).
         if (
             unfilled_variables := self.template_computer_setup.unfilled_variables
             + self.template_computer_configure.unfilled_variables
             + self.template_code.unfilled_variables
         ):
-            var_warn_message = ", ".join([f"<b>{v}</b>" for v in unfilled_variables])
+            var_warn_message = ", ".join({f"<b>{v}</b>" for v in unfilled_variables})
             self.message = wrap_message(
                 f"Please fill the template variables: {var_warn_message}",
                 MessageLevel.WARNING,

aiidalab_widgets_base/databases.py

@@ -234,6 +234,8 @@ class ComputationalResourcesDatabaseWidget(ipw.VBox):
     computer_configure = tl.Dict()
     code_setup = tl.Dict()
 
+    configured = tl.Bool(False)
+
     STYLE = {"description_width": "180px"}
     LAYOUT = {"width": "400px"}
 
@@ -413,6 +415,8 @@ def _computer_changed(self, change=None):
             self.computer_setup = computer_setup
             self.computer_configure = computer_configure
 
+        self._set_configured()
+
     def _code_changed(self, change=None):
         """Update code settings."""
         if change["new"] is None:
@@ -430,3 +434,9 @@ def _code_changed(self, change=None):
             .get("codes", {})
             .get(selected_code, {})
         )
+
+        self._set_configured()
+
+    def _set_configured(self):
+        """Update state of the widget."""
+        self.configured = all((self.computer_setup, self.code_setup))

aiidalab_widgets_base/nodes.py

@@ -283,6 +283,8 @@ def _walk_tree(cls, root):
     def _update_tree_node(self, tree_node):
         if isinstance(tree_node, AiidaProcessNodeTreeNode):
             process_node = orm.load_node(tree_node.pk)
+            if process_node.process_state is None:
+                return
             tree_node.name = calc_info(process_node)
             # Override the process state in case that the process node has failed:
             # (This could be refactored with structural pattern matching with py>=3.10.)

aiidalab_widgets_base/process.py

@@ -6,6 +6,7 @@
 
 import inspect
 import os
+import sys
 import threading
 import time
 import traceback
@@ -731,6 +732,8 @@ def __init__(self, callbacks=None, on_sealed=None, timeout=None, **kwargs):
         self._monitor_thread_stop = threading.Event()
         self._monitor_thread_lock = threading.Lock()
 
+        self.log_widget: ipw.Output | None = kwargs.pop("log_widget", None)
+
         super().__init__(**kwargs)
 
     @tl.observe("value")
@@ -773,6 +776,9 @@ def _run(funcs):
                     else:
                         func()
                 except Exception:
+                    if self.log_widget:
+                        with self.log_widget:
+                            traceback.print_exc(file=sys.stdout)
                     warnings.warn(
                         f"WARNING: The callback function {func.__name__!r} was disabled due to an error:\n{traceback.format_exc()}",
                         stacklevel=2,