The raw data download is not available because the AiiDA version is too old.
" - ), + children = [] + + if not self.dumper_is_available: + children.append( + ipw.HTML(""" ++ The raw data download is not available because the AiiDA + version is too old. +
+ """), ) + 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): diff --git a/src/aiidalab_qe/app/result/components/summary/model.py b/src/aiidalab_qe/app/result/components/summary/model.py index 74b1b635a..c81e75c4d 100644 --- a/src/aiidalab_qe/app/result/components/summary/model.py +++ b/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 @@ -46,14 +64,9 @@ 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( @@ -61,7 +74,11 @@ def _fmt_yes_no(truthy): "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 diff --git a/src/aiidalab_qe/app/result/components/summary/outputs.py b/src/aiidalab_qe/app/result/components/summary/outputs.py index 3cedb8c13..9992e9824 100644 --- a/src/aiidalab_qe/app/result/components/summary/outputs.py +++ b/src/aiidalab_qe/app/result/components/summary/outputs.py @@ -1,7 +1,6 @@ from __future__ import annotations import shutil -from importlib.resources import files from pathlib import Path from tempfile import TemporaryDirectory @@ -9,12 +8,9 @@ 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"+ Oh no... It seems the workflow did not complete successfully. + Unfortunately, DFT calculations are not guaranteed to run to completion in all cases. + You can either consult the workflow report below or download the calculation files to help understand what + went wrong. +
+ + +{{ process_report }}
+ -Oh no... It seems the workflow did not complete successfully. -Unfortunately, DFT calculations are not guaranteed to run to completion in all cases. -You can either consult the workflow report below or download the calculation files to help understand what went wrong. -
- --The returned error message of the final failed calculation is: - -
{{ calcjob_exit_message }}
-
-
-
-{{ process_report }}
| Structure geometry optimized | +PK | +{{ pk }} | +
| UUID | +{{ uuid }} | +|
| Label | +{{ label }} | +|
| Description | +{{ description }} | +|
| Creation time | +{{ creation_time }} ({{ creation_time_relative }}) | +|
| Modification time | +{{ modification_time }} ({{ modification_time_relative }}) | +
| Chemical formula | +{{ formula }} | +
| Number of atoms | +{{ num_atoms }} | +
| Space group | +{{ space_group }} | +
| Cell lengths in Å | +{{ cell_lengths }} | +
| Cell angles in ° | +{{ cell_angles }} | +
| Structure geometry optimization | {{ relaxed | fmt_yes_no }} | Periodicity | {{ periodicity }} | -
| Functional | -+ | {{ functional }} - | +
| Pseudopotential library | @@ -98,7 +150,7 @@Van der Waals correction | {{ vdw_corr }} |
| Total magnetization | @@ -110,6 +162,7 @@{{ initial_magnetic_moments }} | |
| DFT+U | @@ -122,9 +175,7 @@{{ spin_orbit }} |