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

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

src/aiida_sssp_workflow/cli/run.py

@@ -13,7 +13,7 @@
 from aiida.cmdline.params import options, types
 from aiida.cmdline.utils import echo
 from aiida.engine import ProcessBuilder, run_get_node, submit
-from aiida.plugins import DataFactory, WorkflowFactory
+from aiida.plugins import WorkflowFactory
 
 from aiida_pseudo.data.pseudo.upf import UpfData
 from aiida_sssp_workflow.cli import cmd_root
@@ -25,6 +25,7 @@
 
 VerificationWorkChain = WorkflowFactory("sssp_workflow.verification")
 
+
 def guess_properties_list(property: list) -> Tuple[List[str], str]:
     # if the property is not specified, use the default list with all properties calculated.
     # otherwise, use the specified properties.
@@ -43,21 +44,27 @@ def guess_properties_list(property: list) -> Tuple[List[str], str]:
 
     return properties_list, extra_desc
 
+
 def guess_is_convergence(properties_list: list) -> bool:
     """Check if it is a convergence test"""
 
     return any([c for c in properties_list if c.startswith("convergence")])
 
+
 def guess_is_full_convergence(properties_list: list) -> bool:
     """Check if all properties are run for convergence test"""
 
-    return len([c for c in properties_list if c.startswith("convergence")]) == len(DEFAULT_CONVERGENCE_PROPERTIES_LIST)
+    return len([c for c in properties_list if c.startswith("convergence")]) == len(
+        DEFAULT_CONVERGENCE_PROPERTIES_LIST
+    )
+
 
 def guess_is_measure(properties_list: list) -> bool:
     """Check if it is a measure test"""
 
     return any([c for c in properties_list if c.startswith("measure")])
 
+
 def guess_is_ph(properties_list: list) -> bool:
     """Check if it has a measure test"""
 
@@ -175,15 +182,19 @@ def launch(
     is_ph = guess_is_ph(properties_list)
 
     if is_ph and not ph_code:
-        echo.echo_critical("ph_code must be provided since we run on it for phonon frequencies.")
+        echo.echo_critical(
+            "ph_code must be provided since we run on it for phonon frequencies."
+        )
 
     if is_convergence and len(configuration) > 1:
         echo.echo_critical(
             "Only one configuration is allowed for convergence workflow."
         )
 
     if is_measure and not is_full_convergence:
-        echo.echo_warning("Full convergence tests are not run, so we use maximum cutoffs for transferability verification.")
+        echo.echo_warning(
+            "Full convergence tests are not run, so we use maximum cutoffs for transferability verification."
+        )
 
     # Load the curent AiiDA profile and log to user
     _profile = aiida.load_profile()
@@ -211,7 +222,9 @@ def launch(
         clean_workdir=clean_workdir,
     )
 
-    builder.metadata.label = f"({protocol} at {pw_code.computer.label} - {conf_label}) {pseudo.stem}"
+    builder.metadata.label = (
+        f"({protocol} at {pw_code.computer.label} - {conf_label}) {pseudo.stem}"
+    )
     builder.metadata.description = f"""Calculation is run on protocol: {protocol}; on {pw_code.computer.label}; on configuration {conf_label}; on pseudo {pseudo.stem}."""
 
     builder.pw_code = pw_code

src/aiida_sssp_workflow/protocol/criteria.yml

@@ -32,4 +32,3 @@ standard:
         bounds: [0.0, 20]   # when error eta_c < 20 meV
         eps: 1.0e-3
         unit: meV/atom
-

src/aiida_sssp_workflow/utils/__init__.py

@@ -37,6 +37,7 @@ def get_default_mpi_options(
         "withmpi": with_mpi,
     }
 
+
 def serialize_data(data):
     from aiida.orm import (
         AbstractCode,

src/aiida_sssp_workflow/utils/protocol.py

@@ -5,7 +5,7 @@
 from aiida_sssp_workflow.utils.pseudo import DualType, get_dual_type
 
 
-def get_protocol(category: str, name: str | None=None):
+def get_protocol(category: str, name: str | None = None):
     """Load and read protocol from faml file to a verbose dict
     if name not set, return whole protocol."""
     import_path = resources.path("aiida_sssp_workflow.protocol", f"{category}.yml")
@@ -17,24 +17,25 @@ def get_protocol(category: str, name: str | None=None):
     else:
         return protocol_dict
 
-def generate_cutoff_list(protocol_name: str, element: str, pp_type: str) -> List[Tuple[int, int]]:
-    """From the control protocol name, get the cutoff list
-    """
+
+def generate_cutoff_list(
+    protocol_name: str, element: str, pp_type: str
+) -> List[Tuple[int, int]]:
+    """From the control protocol name, get the cutoff list"""
     match get_dual_type(pp_type, element):
         case DualType.NC:
-            dual_type = 'nc_dual_scan'
+            dual_type = "nc_dual_scan"
         case DualType.AUGLOW:
-            dual_type = 'nonnc_dual_scan'
+            dual_type = "nonnc_dual_scan"
         case DualType.AUGHIGH:
-            dual_type = 'nonnc_high_dual_scan'
+            dual_type = "nonnc_high_dual_scan"
 
-    dual_scan_list = get_protocol('control', protocol_name)[dual_type]
+    dual_scan_list = get_protocol("control", protocol_name)[dual_type]
     if len(dual_scan_list) > 0:
         max_dual = int(max(dual_scan_list))
     else:
         max_dual = 8
 
-    ecutwfc_list = get_protocol('control', protocol_name)['wfc_scan']
-
-    return [(e, e*max_dual) for e in ecutwfc_list]
+    ecutwfc_list = get_protocol("control", protocol_name)["wfc_scan"]
 
+    return [(e, e * max_dual) for e in ecutwfc_list]

src/aiida_sssp_workflow/utils/pseudo.py

@@ -119,18 +119,21 @@ class PseudoInfo(BaseModel):
     # source_lib: str
     # ...
 
+
 class DualType(Enum):
     NC = "nc"
     AUGLOW = "charge augmentation low"
     AUGHIGH = "charge augmentation high"
 
+
 def get_dual_type(pp_type: str, element: str) -> DualType:
-        if element in HIGH_DUAL_ELEMENTS and pp_type != 'nc':
-            return DualType.AUGHIGH
-        elif pp_type == 'nc':
-            return DualType.NC
-        else:
-            return DualType.AUGLOW
+    if element in HIGH_DUAL_ELEMENTS and pp_type != "nc":
+        return DualType.AUGHIGH
+    elif pp_type == "nc":
+        return DualType.NC
+    else:
+        return DualType.AUGLOW
+
 
 def extract_pseudo_info(pseudo_text: str) -> PseudoInfo:
     """Giving a pseudo, extract the pseudo info and return as a `PseudoInfo` object"""

src/aiida_sssp_workflow/workflows/convergence/_base.py

@@ -268,7 +268,6 @@ def get_builder(
         if ret := is_valid_cutoff_list(cutoff_list):
             raise ValueError(ret)
 
-
         builder.cutoff_list = orm.List(list=cutoff_list)
         builder.clean_workdir = orm.Bool(clean_workdir)
 

src/aiida_sssp_workflow/workflows/transferability/eos.py

@@ -1,5 +1,6 @@
 # -*- coding: utf-8 -*-
 """Workchain to calculate delta factor of specific psp"""
+
 from typing import Tuple
 from pathlib import Path
 
@@ -172,9 +173,7 @@ def get_pseudos(self, configuration) -> dict:
 
     def _setup_protocol(self):
         """unzip and parse protocol parameters to context"""
-        protocol = get_protocol(
-            category="eos", name=self.inputs.protocol.value
-        )
+        protocol = get_protocol(category="eos", name=self.inputs.protocol.value)
         self.ctx.protocol = protocol
 
     @property
@@ -205,12 +204,12 @@ def get_builder(
     ) -> ProcessBuilder:
         """Return a builder to run this EOS convergence workchain"""
         builder = super().get_builder(
-            code, 
+            code,
             pseudo,
-            protocol, 
-            cutoffs, 
-            mpi_options, 
-            parallelization, 
+            protocol,
+            cutoffs,
+            mpi_options,
+            parallelization,
             clean_workdir,
         )