[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -19,7 +19,7 @@ repos:
           - id: yamlfmt
 
     - repo: https://github.com/psf/black
-      rev: 22.12.0
+      rev: 23.3.0
       hooks:
           - id: black
             language_version: python3 # Should be a command that runs python3.6+
@@ -39,7 +39,7 @@ repos:
             args: [--profile, black, --filter-files]
 
     - repo: https://github.com/sirosen/check-jsonschema
-      rev: 0.20.0
+      rev: 0.22.0
       hooks:
           - id: check-github-workflows
 

aiidalab_qe/node_view.py

@@ -34,15 +34,13 @@
 
 
 class MinimalStructureViewer(ipw.VBox):
-
     structure = Union([Instance(Atoms), Instance(Node)], allow_none=True)
     _displayed_structure = Instance(Atoms, allow_none=True, read_only=True)
 
     background = Unicode()
     supercell = List(Int)
 
     def __init__(self, structure, *args, **kwargs):
-
         self._viewer = nglview.NGLWidget()
         self._viewer.camera = "orthographic"
         self._viewer.stage.set_parameters(mouse_preset="pymol")
@@ -146,7 +144,8 @@ def _projections_curated(
 ):
     """Collect the data from ProjectionData and parse it as dos list which can be
     understand by bandsplot widget. `group_dos_by` is for which tag to be grouped, by atom or by orbital name.
-    The spin_type is used to invert all the y values of pdos to be shown as spin down pdos and to set label."""
+    The spin_type is used to invert all the y values of pdos to be shown as spin down pdos and to set label.
+    """
     _pdos = {}
 
     for orbital, pdos, energy in projections.get_pdos():
@@ -289,7 +288,6 @@ def __init__(self, caption, body, *args, **kwargs):
 
 class SummaryView(ipw.VBox):
     def __init__(self, wc_node, **kwargs):
-
         self.wc_node = wc_node
 
         def _fmt_yes_no(truthy):
@@ -315,7 +313,6 @@ def _fmt_yes_no(truthy):
 
 
 class WorkChainOutputs(ipw.VBox):
-
     _busy = traitlets.Bool(read_only=True)
 
     def __init__(self, node, export_dir=None, **kwargs):
@@ -340,7 +337,6 @@ def __init__(self, node, export_dir=None, **kwargs):
         self._download_button_container = ipw.Box([self._download_archive_button])
 
         if node.exit_status != 0:
-
             title = ipw.HTML(
                 f"<h4>Workflow failed with exit status [{ node.exit_status }]</h4>"
             )
@@ -383,7 +379,6 @@ def _observe_busy(self, change):
         ]
 
     def _download_archive(self, _):
-
         fn_archive = self.export_dir.joinpath(str(self.node.uuid)).with_suffix(".zip")
         fn_lockfile = fn_archive.with_suffix(".lock")
 
@@ -496,7 +491,6 @@ def _write_calcjob_io(calcjob: CalcJobNode, folder: Path) -> None:
         pseudo_folder.mkdir(exist_ok=True)
 
         for _, pseudo in calcjob.inputs.pseudos.items():
-
             pseudo_path = pseudo_folder / pseudo.filename
 
             with pseudo_path.open("w") as handle:
@@ -512,7 +506,6 @@ def _write_calcjob_io(calcjob: CalcJobNode, folder: Path) -> None:
 
 @register_viewer_widget("process.workflow.workchain.WorkChainNode.")
 class WorkChainViewer(ipw.VBox):
-
     _results_shown = traitlets.Set()
 
     def __init__(self, node, **kwargs):

aiidalab_qe/process.py

@@ -9,7 +9,6 @@
 
 
 class WorkChainSelector(ipw.HBox):
-
     # The PK of a 'aiida.workflows:quantumespresso.pw.bands' WorkChainNode.
     value = traitlets.Int(allow_none=True)
 

aiidalab_qe/pseudos.py

@@ -8,7 +8,6 @@
 
 
 class PseudoFamilySelector(ipw.VBox):
-
     title = ipw.HTML(
         """<div style="padding-top: 0px; padding-bottom: 10px">
         <h4>Accuracy and precision</h4></div>"""
@@ -54,7 +53,6 @@ class PseudoFamilySelector(ipw.VBox):
     )
 
     def __init__(self, **kwargs):
-
         # Enable manual setting of the pseudopotential family
         self.set_pseudo_family_prompt = ipw.HTML("<b>&nbsp;&nbsp;Override&nbsp;</b>")
         self.set_pseudo_family = ipw.Checkbox(

aiidalab_qe/setup_codes.py

@@ -132,7 +132,6 @@ def install(force=False):
                 )
 
             if not qe_installed():
-
                 # First, install Quantum ESPRESSO.
                 yield "Installing QE..."
                 try:
@@ -158,7 +157,6 @@ def install(force=False):
 
 
 class QESetupWidget(ipw.VBox):
-
     installed = traitlets.Bool(allow_none=True).tag(readonly=True)
     busy = traitlets.Bool().tag(readonly=True)
     error = traitlets.Unicode().tag(readonly=True)

aiidalab_qe/sssp.py

@@ -68,7 +68,6 @@ def install():
 
 
 class SSSPInstallWidget(ProgressBar):
-
     installed = traitlets.Bool(allow_none=True).tag(readonly=True)
     busy = traitlets.Bool().tag(readonly=True)
     installing = traitlets.Bool().tag(readonly=True)

aiidalab_qe/steps.py

@@ -38,7 +38,6 @@
 
 
 class WorkChainSettings(ipw.VBox):
-
     structure_title = ipw.HTML(
         """<div style="padding-top: 0px; padding-bottom: 0px">
         <h4>Structure</h4></div>"""
@@ -83,7 +82,6 @@ class WorkChainSettings(ipw.VBox):
     )
 
     def __init__(self, **kwargs):
-
         # RelaxType: degrees of freedom in geometry optimization
         self.relax_type = ipw.ToggleButtons(
             options=[
@@ -179,7 +177,6 @@ def __init__(self, **kwargs):
 
 
 class SmearingSettings(ipw.VBox):
-
     smearing_description = ipw.HTML(
         """<p>
         The smearing type and width is set by the chosen <b>protocol</b>.
@@ -194,7 +191,6 @@ class SmearingSettings(ipw.VBox):
     smearing_default = traitlets.Unicode(default_value="cold")
 
     def __init__(self, **kwargs):
-
         self.override_protocol_smearing = ipw.Checkbox(
             description="Override",
             indent=False,
@@ -253,7 +249,6 @@ def set_smearing(self, _=None):
 
 
 class KpointSettings(ipw.VBox):
-
     kpoints_distance_description = ipw.HTML(
         """<div>
         The k-points mesh density of the SCF calculation is set by the <b>protocol</b>.
@@ -265,7 +260,6 @@ class KpointSettings(ipw.VBox):
     kpoints_distance_default = traitlets.Float(default_value=0.15)
 
     def __init__(self, **kwargs):
-
         self.override_protocol_kpoints = ipw.Checkbox(
             description="Override",
             indent=False,
@@ -305,7 +299,6 @@ def set_kpoints_distance(self, _=None):
 
 
 class ConfigureQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep):
-
     confirmed = traitlets.Bool()
     previous_step_state = traitlets.UseEnum(WizardAppWidgetStep.State)
     workchain_settings = traitlets.Instance(WorkChainSettings, allow_none=True)
@@ -314,7 +307,6 @@ class ConfigureQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep):
     pseudo_family_selector = traitlets.Instance(PseudoFamilySelector, allow_none=True)
 
     def __init__(self, **kwargs):
-
         self.workchain_settings = WorkChainSettings()
         self.workchain_settings.relax_type.observe(self._update_state, "value")
         self.workchain_settings.bands_run.observe(self._update_state, "value")
@@ -565,7 +557,6 @@ def _observe_submission_blockers(self, change):
             self._submission_blocker_messages.value = ""
 
     def _identify_submission_blockers(self):
-
         # Do not submit while any of the background setup processes are running.
         if self.qe_setup_status.busy or self.sssp_installation_status.busy:
             yield "Background setup processes must finish."
@@ -679,7 +670,6 @@ def _update_resources(self, change):
             self.set_resource_defaults(load_code(change["new"]).computer)
 
     def set_resource_defaults(self, computer=None):
-
         if computer is None or computer.hostname == "localhost":
             self.resources_config.num_nodes.disabled = True
             self.resources_config.num_nodes.value = 1
@@ -901,7 +891,6 @@ def reset(self):
 
 
 class ViewQeAppWorkChainStatusAndResultsStep(ipw.VBox, WizardAppWidgetStep):
-
     process = traitlets.Unicode(allow_none=True)
 
     def __init__(self, **kwargs):

aiidalab_qe/widgets.py

@@ -28,7 +28,6 @@
 
 
 class RollingOutput(ipw.VBox):
-
     style = (
         "background-color: #253239; color: #cdd3df; line-height: normal; custom=test"
     )
@@ -138,7 +137,6 @@ def __on_click(self, _):
 
 
 class FilenameDisplayWidget(ipw.Box):
-
     value = traitlets.Unicode()
 
     def __init__(self, max_width=None, **kwargs):
@@ -162,7 +160,6 @@ def _observe_filename(self, change):
 
 
 class LogOutputWidget(ipw.VBox):
-
     filename = traitlets.Unicode()
     value = traitlets.Unicode()
 
@@ -240,7 +237,6 @@ def _observe_value(self, change):
 
 
 class CalcJobOutputFollower(traitlets.HasTraits):
-
     calcjob_uuid = traitlets.Unicode(allow_none=True)
     filename = traitlets.Unicode(allow_none=True)
     output = traitlets.List(trait=traitlets.Unicode)
@@ -473,7 +469,6 @@ def __init__(self, description_layout=None, *args, **kwargs):
         super().__init__([self._label, self._progress_bar], *args, **kwargs)
 
     def _animate(self, refresh_rate=0.01):
-
         v0 = self._progress_bar.value
         t0 = time()