Redesign summary view

src/aiidalab_qe/app/parameters/qeapp.yaml

@@ -40,3 +40,5 @@ codes:
         code: xspectra-7.2@localhost
     hp:
         code: hp-7.2@localhost
+
+summary_format: list

src/aiidalab_qe/app/result/components/summary/download_data.py

@@ -15,7 +15,7 @@ def __init__(self, workchain_node):
             button_style="primary",
             disabled=False,
             tooltip="Download the AiiDA archive of the simulation, ready to be shared or imported into another AiiDA profile",
-            layout=ipw.Layout(width="auto"),
+            layout=ipw.Layout(width="100%"),
         )
         self.download_archive_button.on_click(self._download_data_thread)
 
@@ -25,46 +25,48 @@ def __init__(self, workchain_node):
             button_style="primary",
             disabled=False,
             tooltip="Download the raw data of the simulation, organized in intuitive directory paths.",
-            layout=ipw.Layout(width="auto"),
+            layout=ipw.Layout(width="100%"),
         )
         try:
             # check that we can import the ProcessDumper (not implemented in old AiiDA versions)
             # pre-commit: allow any unused imports in the next line
             from aiida.tools.dumping.processes import ProcessDumper  # noqa: F401
 
             self.download_raw_button.on_click(self._download_data_thread)
-            dumper_is_available = True
+            self.dumper_is_available = True
         except Exception:
-            dumper_is_available = False
+            self.dumper_is_available = False
 
-        self.download_raw_button.disabled = not dumper_is_available
+        self.download_raw_button.disabled = not self.dumper_is_available
 
         self.node = workchain_node
 
-        super().__init__(
-            children=[
-                ipw.HTML(
-                    "<h3>Download the data</h3>"
-                    "It is possible to download raw data (i.e. input and output files) and/or the AiiDA archive (ready to be shared or imported into another AiiDA profile)"
-                ),
-                ipw.HBox(
-                    children=[self.download_raw_button],
-                    layout=ipw.Layout(width="700px"),  # Set the desired width here
-                ),
-                ipw.HBox(
-                    children=[self.download_archive_button],
-                    layout=ipw.Layout(width="700px"),  # Set the desired width here
-                ),
-            ],
-        )
+        self._downloading_message = ipw.HTML()
 
-        if not dumper_is_available:
-            self.children[1].children += (
-                ipw.HTML(
-                    "<p style='color:red;'>The raw data download is not available because the AiiDA version is too old.</p>"
-                ),
+        children = []
+
+        if not self.dumper_is_available:
+            children.append(
+                ipw.HTML("""
+                    <p style="color:red; line-height: 140%;">
+                        The raw data download is not available because the AiiDA
+                        version is too old.
+                    </p>
+                """),
             )
 
+        children.extend(
+            [
+                ipw.HBox(children=[self.download_raw_button]),
+                ipw.HBox(children=[self.download_archive_button]),
+                self._downloading_message,
+            ]
+        )
+
+        super().__init__(
+            children=children,
+        )
+
     def _download_data_thread(self, button_instance):
         thread = Thread(target=lambda: self._download_data(button_instance))
         thread.start()
@@ -81,23 +83,35 @@ def _download_data(self, button_instance):
         Args:
             button_instance (ipywidgets.Button): The button instance that was clicked.
         """
-        button_instance.disabled = True
+        self._disable_buttons()
         if "archive" in button_instance.description:
             what = "archive"
             filename = f"export_qeapp_calculation_pk_{self.node.pk}.aiida"
-            box = self.children[2]
         else:
             what = "raw"
             filename = f"export_{self.node.pk}_raw.zip"
-            box = self.children[1]
-
-        box.children += (ipw.HTML("Downloading data..."),)
 
+        self._show_downloading_message(what)
         data = self.produce_bitestream(self.node, what=what)
         self._download(payload=data, filename=filename)
         del data
-        box.children = box.children[:1]
-        button_instance.disabled = False
+        self._hide_downloading_message()
+        self._enable_buttons()
+
+    def _show_downloading_message(self, what):
+        self._downloading_message.value = f"Downloading {what} data..."
+
+    def _hide_downloading_message(self):
+        self._downloading_message.value = ""
+
+    def _disable_buttons(self):
+        self.download_raw_button.disabled = True
+        self.download_archive_button.disabled = True
+
+    def _enable_buttons(self):
+        if self.dumper_is_available:
+            self.download_raw_button.disabled = False
+        self.download_archive_button.disabled = False
 
     @staticmethod
     def _download(payload, filename):

src/aiidalab_qe/app/result/components/summary/model.py

@@ -1,5 +1,19 @@
+from __future__ import annotations
+
+import traitlets as tl
+from importlib_resources import files
+from jinja2 import Environment
+
+from aiida import orm
+from aiida.cmdline.utils.common import get_workchain_report
 from aiida_quantumespresso.workflows.pw.bands import PwBandsWorkChain
+from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.result.components import ResultsComponentModel
+from aiidalab_qe.app.static import styles, templates
+from aiidalab_qe.common.time import format_time, relative_time
+
+DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
+
 
 FUNCTIONAL_LINK_MAP = {
     "PBE": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.3865",
@@ -38,6 +52,10 @@
 class WorkChainSummaryModel(ResultsComponentModel):
     identifier = "workflow summary"
 
+    failed_calculation_report = tl.Unicode("")
+
+    has_failure_report = False
+
     @property
     def include(self):
         return True
@@ -46,22 +64,21 @@ def generate_report_html(self):
         """Read from the builder parameters and generate a html for reporting
         the inputs for the `QeAppWorkChain`.
         """
-        from importlib.resources import files
-
-        from jinja2 import Environment
-
-        from aiidalab_qe.app.static import styles, templates
 
         def _fmt_yes_no(truthy):
-            return "Yes" if truthy else "No"
+            return "yes" if truthy else "no"
 
         env = Environment()
         env.filters.update(
             {
                 "fmt_yes_no": _fmt_yes_no,
             }
         )
-        template = files(templates).joinpath("workflow_summary.jinja").read_text()
+        template = (
+            files(templates)
+            .joinpath(f"workflow_{DEFAULT['summary_format']}_summary.jinja")
+            .read_text()
+        )
         style = files(styles).joinpath("style.css").read_text()
         parameters = self._generate_report_parameters()
         report = {key: value for key, value in parameters.items() if value is not None}
@@ -112,6 +129,23 @@ def generate_report_text(self, report_dict):
 
         return report_string
 
+    def generate_failure_report(self):
+        """Generate a html for reporting the failure of the `QeAppWorkChain`."""
+        if not (process_node := self.fetch_process_node()):
+            return
+        if process_node.exit_status == 0:
+            return
+        final_calcjob = self._get_final_calcjob(process_node)
+        env = Environment()
+        template = files(templates).joinpath("workflow_failure.jinja").read_text()
+        style = files(styles).joinpath("style.css").read_text()
+        self.failed_calculation_report = env.from_string(template).render(
+            style=style,
+            process_report=get_workchain_report(process_node, "REPORT"),
+            calcjob_exit_message=final_calcjob.exit_message,
+        )
+        self.has_failure_report = True
+
     def _generate_report_parameters(self):
         """Generate the report parameters from the ui parameters and workchain's input.
 
@@ -134,7 +168,27 @@ def _generate_report_parameters(self):
         # drop support for old ui parameters
         if "workchain" not in ui_parameters:
             return {}
+        initial_structure = qeapp_wc.inputs.structure
         report = {
+            "pk": qeapp_wc.pk,
+            "uuid": str(qeapp_wc.uuid),
+            "label": qeapp_wc.label,
+            "description": qeapp_wc.description,
+            "creation_time": format_time(qeapp_wc.ctime),
+            "creation_time_relative": relative_time(qeapp_wc.ctime),
+            "modification_time": format_time(qeapp_wc.mtime),
+            "modification_time_relative": relative_time(qeapp_wc.mtime),
+            "formula": initial_structure.get_formula(),
+            "num_atoms": len(initial_structure.sites),
+            "space_group": "{} ({})".format(
+                *initial_structure.get_pymatgen().get_space_group_info()
+            ),
+            "cell_lengths": "{:.3f} {:.3f} {:.3f}".format(
+                *initial_structure.cell_lengths
+            ),
+            "cell_angles": "{:.0f} {:.0f} {:.0f}".format(
+                *initial_structure.cell_angles
+            ),
             "relaxed": None
             if ui_parameters["workchain"]["relax_type"] == "none"
             else ui_parameters["workchain"]["relax_type"],
@@ -208,7 +262,7 @@ def _generate_report_parameters(self):
             qeapp_wc.inputs.structure.pbc, "xyz"
         )
 
-        # Spin-Oribit coupling
+        # Spin-Orbit coupling
         report["spin_orbit"] = pw_parameters["SYSTEM"].get("lspinorb", False)
 
         if hubbard_dict := ui_parameters["advanced"].pop("hubbard_parameters", None):
@@ -229,3 +283,27 @@ def _generate_report_parameters(self):
                 qeapp_wc.inputs.pdos.nscf.kpoints_distance.base.attributes.get("value")
             )
         return report
+
+    @staticmethod
+    def _get_final_calcjob(node: orm.WorkChainNode) -> orm.CalcJobNode | None:
+        """Get the final calculation job node called by a workchain node.
+
+        Parameters
+        ----------
+        `node`: `orm.WorkChainNode`
+            The work chain node to get the final calculation job node from.
+
+        Returns
+        -------
+        `orm.CalcJobNode` | `None`
+            The final calculation job node called by the workchain node if available.
+        """
+        try:
+            final_calcjob = [
+                process
+                for process in node.called_descendants
+                if isinstance(process, orm.CalcJobNode) and process.is_finished
+            ][-1]
+        except IndexError:
+            final_calcjob = None
+        return final_calcjob

src/aiidalab_qe/app/result/components/summary/outputs.py

@@ -1,20 +1,16 @@
 from __future__ import annotations
 
 import shutil
-from importlib.resources import files
 from pathlib import Path
 from tempfile import TemporaryDirectory
 
 import ipywidgets as ipw
 import traitlets as tl
 from filelock import FileLock, Timeout
 from IPython.display import HTML, display
-from jinja2 import Environment
 
 from aiida import orm
-from aiida.cmdline.utils.common import get_workchain_report
 from aiida.common import LinkType
-from aiidalab_qe.app.static import styles, templates
 
 from .download_data import DownloadDataWidget
 
@@ -40,33 +36,8 @@ def __init__(self, node, export_dir=None, **kwargs):
         )
         self._download_button_widget = DownloadDataWidget(workchain_node=self.node)
 
-        if node.exit_status != 0:
-            title = ipw.HTML(
-                f"<h4>Workflow failed with exit status [{ node.exit_status }]</h4>"
-            )
-            final_calcjob = self._get_final_calcjob(node)
-            env = Environment()
-            template = files(templates).joinpath("workflow_failure.jinja").read_text()
-            style = files(styles).joinpath("style.css").read_text()
-            output = ipw.HTML(
-                env.from_string(template).render(
-                    style=style,
-                    process_report=get_workchain_report(node, "REPORT"),
-                    calcjob_exit_message=final_calcjob.exit_message,
-                )
-            )
-        else:
-            title = ipw.HTML("<h4>Workflow completed successfully!</h4>")
-            output = ipw.HTML()
-
         super().__init__(
-            children=[
-                ipw.VBox(
-                    children=[self._download_button_widget, title],
-                    layout=ipw.Layout(justify_content="space-between", margin="10px"),
-                ),
-                output,
-            ],
+            children=[self._download_button_widget],
             **kwargs,
         )
 
@@ -152,23 +123,6 @@ def _prepare_calcjob_io(cls, node: orm.WorkChainNode, root_folder: Path):
 
                     counter += 1
 
-    @staticmethod
-    def _get_final_calcjob(node: orm.WorkChainNode) -> orm.CalcJobNode | None:
-        """Get the final calculation job node called by a work chain node.
-
-        :param node: Work chain node.
-        """
-        try:
-            final_calcjob = [
-                process
-                for process in node.called_descendants
-                if isinstance(process, orm.CalcJobNode) and process.is_finished
-            ][-1]
-        except IndexError:
-            final_calcjob = None
-
-        return final_calcjob
-
     @staticmethod
     def _write_calcjob_io(calcjob: orm.CalcJobNode, folder: Path) -> None:
         """Write the ``calcjob`` in and output files to ``folder``.