linting

hpctestlib/sciapps/qespresso/benchmarks.py

@@ -2,8 +2,6 @@
 import os
 from typing import TypeVar
 
-R = TypeVar('R')
-
 import reframe as rfm
 import reframe.utility.sanity as sn
 from reframe.core.builtins import (performance_function, run_after, run_before,
@@ -12,6 +10,8 @@
 from reframe.core.parameters import TestParam as parameter
 from reframe.core.variables import TestVar as variable
 
+R = TypeVar('R')
+
 INPUT_TEMPLATE = """&CONTROL
   calculation  = "scf",
   prefix       = "Si",
@@ -26,7 +26,7 @@
   nat       = 2,
   ntyp      = 1,
   nbnd      = {nbnd}
-  ecutwfc   = {ecut} 
+  ecutwfc   = {ecut}
 /
 &ELECTRONS
   conv_thr    = 1.D-8,
@@ -42,6 +42,7 @@
 
 """
 
+
 @rfm.simple_test
 class QEspressoPWCheck(rfm.RunOnlyRegressionTest):
     """QuantumESPRESSO benchmark test.
@@ -53,9 +54,10 @@ class QEspressoPWCheck(rfm.RunOnlyRegressionTest):
     The benchmarks consist on a set of different inputs files ..."""
 
     # Tests the performance of the FFTW algorithm, higher ecut -> more FFTs
-    ecut = parameter([50,150], loggable=True)
-    # Tests the performance of the diagonalization algorithm, higher nbnd -> bigger matrices
-    nbnd = parameter([10,200], loggable=True)
+    ecut = parameter([50, 150], loggable=True)
+    # Tests the performance of the diagonalization algorithm,
+    # higher nbnd -> bigger matrices
+    nbnd = parameter([10, 200], loggable=True)
 
     executable = 'pw.x'
     tags = {'sciapp', 'chemistry'}
@@ -68,26 +70,29 @@ class QEspressoPWCheck(rfm.RunOnlyRegressionTest):
     @run_after('init')
     def prepare_test(self):
         """Hook to the set the downloading of the pseudo-potentials"""
-        self.prerun_cmds = [
-            f'wget -q http://pseudopotentials.quantum-espresso.org/upf_files/{self.pp_name}'
-        ]
+        self.prerun_cmds = [(
+            'wget -q http://pseudopotentials.quantum-espresso.org/upf_files/'
+            f'{self.pp_name}'
+            )]
         self.executable_opts += [f'-in {self.input_name}']
 
     @run_after('setup')
     def write_input(self):
         """Write the input file for the calculation"""
         inp_file = os.path.join(self.stagedir, self.input_name)
         with open(inp_file, 'w', encoding='utf-8') as file:
-            file.write(INPUT_TEMPLATE.format(
-                ecut=self.ecut,
-                nbnd=self.nbnd,
-                pseudo=self.pp_name,
+            file.write(
+                INPUT_TEMPLATE.format(
+                    ecut=self.ecut,
+                    nbnd=self.nbnd,
+                    pseudo=self.pp_name,
                 ))
-            
+
     @staticmethod
     @sn.deferrable
     def extractsingle_or_val(*args, on_except_value: str = '0s') -> str:
-        """Wrap extractsingle_or_val to return a default value if the regex is not found
+        """Wrap extractsingle_or_val to return a default value if the regex is 
+        not found.
 
         Returns:
             str: The value of the regular expression
@@ -96,7 +101,7 @@ def extractsingle_or_val(*args, on_except_value: str = '0s') -> str:
             res = sn.extractsingle(*args).evaluate()
         except SanityError:
             res = on_except_value
-        
+
         return res
 
     @staticmethod
@@ -106,23 +111,29 @@ def convert_timings(timing: str) -> float:
 
         if timing is None:
             return 0
-
 
         days, timing = (['0', '0'] + timing.split('d'))[-2:]
         hours, timing = (['0', '0'] + timing.split('h'))[-2:]
         minutes, timing = (['0', '0'] + timing.split('m'))[-2:]
         seconds = timing.split('s')[0]
 
-        return float(days) * 86400 + float(hours) * 3600 + float(minutes) * 60 + float(seconds)
+        return (
+            float(days) * 86400 + 
+            float(hours) * 3600 +
+            float(minutes) * 60 +
+            float(seconds)
+        )
 
 
     @performance_function('s')
     def extract_report_time(self, name: str = None, kind: str = None) -> float:
         """Extract timings from pw.x stdout
 
         Args:
-            name (str, optional): Name of the timing to extract. Defaults to None.
-            kind (str, optional): Kind ('cpu' or 'wall) of timing to extract. Defaults to None.
+            name (str, optional): Name of the timing to extract.
+                                  Defaults to None.
+            kind (str, optional): Kind ('cpu' or 'wall) of timing to extract.
+                                  Defaults to None.
 
         Raises:
             ValueError: If the kind is not 'cpu' or 'wall'
@@ -143,17 +154,24 @@ def extract_report_time(self, name: str = None, kind: str = None) -> float:
         # Possible formats      
         #       PWSCF        :   4d 6h19m CPU  10d14h38m WALL  
         # --> (Should also catch spaces)
-        return self.convert_timings(self.extractsingle_or_val(
-            fr'{name}\s+:\s+(.+)\s+CPU\s+(.+)\s+WALL', self.stdout, tag, str
-            ))
+        return self.convert_timings(
+            self.extractsingle_or_val(
+                fr'{name}\s+:\s+(.+)\s+CPU\s+(.+)\s+WALL', 
+                self.stdout, tag, str
+                ))
 
     @run_before('performance')
     def set_perf_variables(self):
         """Build a dictionary of performance variables"""
 
-        for name in ['PWSCF', 'electrons', 'c_bands', 'cegterg', 'calbec', 'fft', 'ffts', 'fftw']:
+        timings = [
+            'PWSCF', 'electrons', 'c_bands', 'cegterg', 'calbec',
+            'fft', 'ffts', 'fftw'
+            ]
+        for name in timings:
             for kind in ['cpu', 'wall']:
-                self.perf_variables[f'{name}_{kind}'] = self.extract_report_time(name, kind)
+                res = self.extract_report_time(name, kind)
+                self.perf_variables[f'{name}_{kind}'] = res
 
     @sanity_function
     def assert_job_finished(self):