typos and restyling

aiida_cp2k/calculations/__init__.py

@@ -205,7 +205,11 @@ def define(cls, spec):
             "ERROR_OUT_OF_WALLTIME",
             message="The calculation stopped prematurely because it ran out of walltime.",
         )
-        spec.exit_code(450, "ERROR_SCF_NOT_CONVERGED", message="SCF cycle did not converge for the given threshold.")
+        spec.exit_code(
+            450,
+            "ERROR_SCF_NOT_CONVERGED",
+            message="SCF cycle did not converge for thegiven threshold.",
+        )
         spec.exit_code(
             500,
             "ERROR_GEOMETRY_CONVERGENCE_NOT_REACHED",

aiida_cp2k/parsers/__init__.py

@@ -98,7 +98,11 @@ def _parse_final_structure(self):
 
     def _check_stdout_for_errors(self, output_string):
         """This function checks the CP2K output file for some basic errors."""
-        if "ABORT" in output_string and "SCF run NOT converged. To continue the calculation regardless" in output_string:
+        if (
+            "ABORT" in output_string
+            and "SCF run NOT converged. To continue the calculation regardless"
+            in output_string
+        ):
             return self.exit_codes.ERROR_SCF_NOT_CONVERGED
 
         if "ABORT" in output_string:
@@ -109,7 +113,7 @@ def _check_stdout_for_errors(self, output_string):
 
         if "PROGRAM STOPPED IN" not in output_string:
             return self.exit_codes.ERROR_OUTPUT_INCOMPLETE
-        
+
         if "SCF run NOT converged ***" in output_string:
             return self.exit_codes.ERROR_SCF_NOT_CONVERGED
 

aiida_cp2k/utils/__init__.py

@@ -14,8 +14,8 @@
     Cp2kInput,
     add_ext_restart_section,
     add_first_snapshot_in_reftraj_section,
-    add_wfn_restart_section,
     add_ignore_convergence_failure,
+    add_wfn_restart_section,
 )
 from .parser import parse_cp2k_output, parse_cp2k_output_advanced, parse_cp2k_trajectory
 from .workchains import (
@@ -24,11 +24,11 @@
     check_resize_unit_cell,
     get_input_multiplicity,
     get_kinds_section,
+    get_last_convergence_value,
     merge_dict,
     merge_Dict,
     ot_has_small_bandgap,
     resize_unit_cell,
-    get_last_convergence_value,
 )
 
 __all__ = [

aiida_cp2k/utils/input_generator.py

@@ -230,6 +230,8 @@ def add_first_snapshot_in_reftraj_section(input_dict, first_snapshot):
     params = input_dict.get_dict()
     params["MOTION"]["MD"]["REFTRAJ"]["FIRST_SNAPSHOT"] = first_snapshot
     return Dict(params)
+
+
 @calcfunction
 def add_ignore_convergence_failure(input_dict):
     """Add IGNORE_CONVERGENCE_FAILURE for non converged SCF runs."""

aiida_cp2k/utils/workchains.py

@@ -7,6 +7,7 @@
 """AiiDA-CP2K utilities for workchains"""
 
 import re
+
 from aiida.engine import calcfunction
 from aiida.orm import Dict
 from aiida.plugins import DataFactory
@@ -100,11 +101,12 @@ def ot_has_small_bandgap(cp2k_input, cp2k_output, bandgap_thr_ev):
     is_bandgap_small = min_bandgap_ev < bandgap_thr_ev
     return using_ot and is_bandgap_small
 
+
 def get_last_convergence_value(input_string):
     """
     Search for last "OT CG" and returns the SCF gradient.
     If no "OT CG", searches for last "DIIS/Diag" and returns the gradient.
-    
+
     Args:
         input_string (str): the cp2k output string.
 
@@ -114,19 +116,20 @@ def get_last_convergence_value(input_string):
     # Search all  "OT CG" lines and gets the 6th column
     ot_cg_pattern = r"OT CG\s+\S+\s+\S+\s+\S+\s+\S+\s+([\d.E+-]+)"
     ot_cg_matches = re.findall(ot_cg_pattern, input_string)
-    
+
     if ot_cg_matches:
         return float(ot_cg_matches[-1])  # Last value found for "OT CG"
-    
+
     # Search for  "DIIS/Diag" lines and returns the 5th column
     diis_diag_pattern = r"DIIS/Diag\.\s+\S+\s+\S+\s+\S+\s+([\d.E+-]+)"
     diis_diag_matches = re.findall(diis_diag_pattern, input_string)
-    
+
     if diis_diag_matches:
         return float(diis_diag_matches[-1])  # RLast value found for  "DIIS/Diag"
-    
+
     return None  # No value found
 
+
 @calcfunction
 def check_resize_unit_cell(struct, threshold):
     """Returns the multiplication factors for the cell vectors to respect, in every direction:

aiida_cp2k/workchains/base.py

@@ -135,4 +135,3 @@ def restart_incomplete_calculation(self, calc):
             "The CP2K calculation wasn't completed. The restart of the calculation might be able to "
             "fix the problem.")
         return engine.ProcessHandlerReport(False)
-

examples/workchains/example_base_geo_opt_ignore_converge_restart.py

@@ -47,7 +47,7 @@ def example_base(cp2k_code):
         {
             "GLOBAL": {
                 "RUN_TYPE": "GEO_OPT",
-                "WALLTIME": "00:02:30",  
+                "WALLTIME": "00:02:30",
             },
             "FORCE_EVAL": {
                 "METHOD": "Quickstep",
@@ -74,10 +74,10 @@ def example_base(cp2k_code):
                         "PSOLVER": "MT",
                     },
                     "SCF": {
-                        "MAX_SCF" : 10, # not enough to converge
-                        "EPS_SCF" : "1.e-6",
-                        "PRINT": {"RESTART": {"_": "ON"}}
-                        },
+                        "MAX_SCF": 10,  # not enough to converge
+                        "EPS_SCF": "1.e-6",
+                        "PRINT": {"RESTART": {"_": "ON"}},
+                    },
                 },
                 "SUBSYS": {
                     "KIND": [