[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

aiidalab_sssp/inspect/plot_utils.py

@@ -17,7 +17,6 @@
 
 
 def convergence(pseudos: dict, wf_name, measure_name, ylabel, threshold=None):
-
     px = 1 / plt.rcParams["figure.dpi"]
     fig, (ax1, ax2) = plt.subplots(
         1, 2, gridspec_kw={"width_ratios": [2, 1]}, figsize=(960 * px, 360 * px)

aiidalab_sssp/inspect/subwidgets/convergence.py

@@ -81,11 +81,9 @@ def get_threshold(property_name) -> dict:
 
 
 class ConvergenceWidget(ipw.VBox):
-
     pseudos = traitlets.Dict(allow_none=True)
 
     def __init__(self):
-
         # using raido button widget so user only choose one proper to check
         # at one time. It can be more, but pollute the UX and not useful.
         self.property_select = ipw.RadioButtons(

aiidalab_sssp/inspect/subwidgets/plot.py

@@ -6,7 +6,6 @@
 
 
 class _PlotConvergenBaseWidget(ipw.VBox):
-
     selected_pseudos = traitlets.Dict(allow_none=True)
 
     _WF = "Not implement"
@@ -26,7 +25,6 @@ def __init__(self):
 
     @traitlets.observe("selected_pseudos")
     def _on_pseudos_change(self, change):
-
         if change["new"]:
             with self.output:
                 clear_output(wait=True)
@@ -42,71 +40,62 @@ def _on_pseudos_change(self, change):
 
 
 class PlotCohesiveEnergyConvergeWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_cohesive_energy"
     _MEASURE = "cohesive_energy_per_atom"
     _YLABEL = "Cohesive Energy per atom (meV/atom)"
     _THRESHOLD = None
 
 
 class PlotCohesiveEnergyConvergeDiffWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_cohesive_energy"
     _MEASURE = "absolute_diff"
     _YLABEL = "Cohesive Energy per atom (absolute error, meV/atom)"
     _THRESHOLD = 2.0
 
 
 class PlotPhononFrequenciesConvergeAbsWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_phonon_frequencies"
     _MEASURE = "absolute_diff"
     _YLABEL = "Phonon frequencies ω (absolute error, cm-1)"
     _THRESHOLD = None
 
 
 class PlotPhononFrequenciesConvergeRelWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_phonon_frequencies"
     _MEASURE = "relative_diff"
     _YLABEL = "Phonon frequencies ω (relative error, %)"
     _THRESHOLD = 2.0
 
 
 class PlotPressureConvergeWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_pressure"
     _MEASURE = "pressure"
     _YLABEL = "Pressure (GPa)"
     _THRESHOLD = None
 
 
 class PlotPressureConvergeRelWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_pressure"
     _MEASURE = "relative_diff"
     _YLABEL = "Pressure (relative error, %)"
     _THRESHOLD = 1.0
 
 
 class PlotDeltaConvergeWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_delta"
     _MEASURE = "delta"
     _YLABEL = "Δ -factor (meV)"
     _THRESHOLD = None
 
 
 class PlotDeltaConvergeRelWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_delta"
     _MEASURE = "relative_diff"
     _YLABEL = "Delta (relative error, %)"
     _THRESHOLD = 2.0
 
 
 class PlotBandsConvergeWidget(_PlotConvergenBaseWidget):
-
     _WF = "convergence_bands"
     _MEASURE = "eta_c"
     _YLABEL = "η up above fermi energe 5 eV (meV)"

aiidalab_sssp/process.py

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

aiidalab_sssp/setup_codes.py

@@ -98,7 +98,6 @@ def setup_codes():
 
 
 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)
@@ -324,7 +323,6 @@ 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()
 

aiidalab_sssp/steps.py

@@ -159,7 +159,6 @@ def reset(self):  # unconfirm
 
 
 class WorkChainSettings(ipw.VBox):
-
     calc_type_help = ipw.HTML(
         """<div style="line-height: 140%; padding-top: 6px; padding-bottom: 0px">
         The acwf protocol is used to set the parameters used for pseudopotential
@@ -182,7 +181,6 @@ class WorkChainSettings(ipw.VBox):
     properties_list = traitlets.List()
 
     def __init__(self, **kwargs):
-
         # Accuracy properties
         self.delta_measure = ipw.Checkbox(
             description="",
@@ -342,7 +340,6 @@ def _update_properties_list(self, _):
 
 
 class ConfigureSsspWorkChainStep(ipw.VBox, WizardAppWidgetStep):
-
     confirmed = traitlets.Bool()
     previous_step_state = traitlets.UseEnum(WizardAppWidgetStep.State)
     workchain_settings = traitlets.Instance(WorkChainSettings, allow_none=True)
@@ -849,7 +846,6 @@ def _update_resources(self, change):
             self.set_resource_defaults(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
@@ -998,7 +994,6 @@ def _identify_submission_blockers(self):
 
 
 class NodeViewWidget(ipw.VBox):
-
     node = traitlets.Instance(Node, allow_none=True)
 
     def __init__(self, **kwargs):
@@ -1015,7 +1010,6 @@ def _observe_node(self, change):
 
 
 class ViewSsspAppWorkChainStatusAndResultsStep(ipw.VBox, WizardAppWidgetStep):
-
     value = traitlets.Unicode(allow_none=True)
 
     def __init__(self, **kwargs):
@@ -1093,7 +1087,6 @@ def parse_state_to_info(process_state, exit_status=None) -> str:
 
 
 class ShowVerificationStatus(ipw.VBox):
-
     value = traitlets.Unicode(allow_none=True)
 
     def __init__(self, **kwargs):

setup.cfg

@@ -8,15 +8,12 @@ url = https://github.com/aiidalab/aiidalab-sssp
 author = Jusong Yu
 author_email = jusong.yu@psi.ch
 license = MIT
-license_file = LICENSE
+license_files = LICENSE
 classifiers =
     License :: OSI Approved :: MIT License
     Operating System :: OS Independent
     Programming Language :: Python :: 3
     Programming Language :: Python :: 3 :: Only
-    Programming Language :: Python :: 3.8
-    Programming Language :: Python :: 3.9
-    Programming Language :: Python :: 3.10
 project_urls =
     Logo = https://raw.githubusercontent.com/aiidalab/aiidalab-sssp/main/miscellaneous/logo-sssp.png
     Bug Tracker = https://github.com/aiidalab/aiidalab-sssp/issues

viewers.py

@@ -26,7 +26,7 @@ def viewer(obj, downloadable=True, **kwargs):
     try:
         _viewer = AIIDA_VIEWER_MAPPING[obj.node_type]
         return _viewer(obj, downloadable=downloadable, **kwargs)
-    except (KeyError) as exc:
+    except KeyError as exc:
         if obj.node_type in str(exc):
             warnings.warn(
                 "Did not find an appropriate viewer for the {} object. Returning the object "