From 16ea44250248e5ae900c25089f9a24d38b0cfd20 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 12 Jul 2024 16:08:17 +0200
Subject: [PATCH 1/9] Added benchmark tests for MetalWalls

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 267 ++++++++++++++++++++
 1 file changed, 267 insertions(+)
 create mode 100644 hpctestlib/sciapps/metalwalls/benchmarks.py

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
new file mode 100644
index 0000000000..450a06d877
--- /dev/null
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -0,0 +1,267 @@
+"""ReFrame benchmark for MetalWalls"""
+import re
+from typing import TypeVar
+
+import reframe as rfm
+import reframe.utility.sanity as sn
+from reframe.core.builtins import (performance_function, run_after, run_before,
+                                   sanity_function)
+from reframe.core.parameters import TestParam as parameter
+from reframe.core.variables import TestVar as variable
+
+R = TypeVar('R')
+
+address_tpl = (
+    'https://gitlab.com/ampere2/metalwalls/-/raw/{version}/{bench}/{file}'
+    '?ref_type=tags\&inline=false'
+)
+
+extract_fields = [
+    #######
+    ('Ions->Atoms Coulomb potential', 'long range', 'I->A Cpot'),
+    ('Ions->Atoms Coulomb potential', 'k==0', 'I->A Cpot'),
+    ('Ions->Atoms Coulomb potential', 'short range', 'I->A Cpot'),
+
+    #######
+    ('Atoms->Atoms Coulomb potential', 'long range', 'A->A Cpot'),
+    ('Atoms->Atoms Coulomb potential', 'k==0', 'A->A Cpot'),
+    ('Atoms->Atoms Coulomb potential', 'short range', 'A->A Cpot'),
+    ('Atoms->Atoms Coulomb potential', 'self', 'A->A Cpot'),
+
+    #######
+    ('Atoms->Atoms Coulomb grad Q', 'long range', 'A->A gradQ'),
+    ('Atoms->Atoms Coulomb grad Q', 'k==0', 'A->A gradQ'),
+    ('Atoms->Atoms Coulomb grad Q', 'short range', 'A->A gradQ'),
+    ('Atoms->Atoms Coulomb grad Q', 'self', 'A->A gradQ'),
+
+    #######
+    ('Ions Coulomb forces', 'long range', 'Ions Cfrc'),
+    ('Ions Coulomb forces', 'k==0', 'Ions Cfrc'),
+    ('Ions Coulomb forces', 'short range', 'Ions Cfrc'),
+    ('Ions Coulomb forces', 'intramolecular', 'Ions Cfrc'),
+
+    #######
+    ('Ions Coulomb potential', 'long range', 'Ions Cpot'),
+    ('Ions Coulomb potential', 'k==0', 'Ions Cpot'),
+    ('Ions Coulomb potential', 'short range', 'Ions Cpot'),
+    ('Ions Coulomb potential', 'intramolecular', 'Ions Cpot'),
+    ('Ions Coulomb potential', 'self', 'Ions Cpot'),
+
+    #######
+    (
+        'Ions Coulomb electric field (due to charges)',
+        'long range',
+        'Ions Cfield(charges)'
+    ),
+    (
+        'Ions Coulomb electric field (due to charges)',
+        'k==0',
+        'Ions Cfield(charges)'
+    ),
+    (
+        'Ions Coulomb electric field (due to charges)',
+        'short range',
+        'Ions Cfield(charges)'
+    ),
+    (
+        'Ions Coulomb electric field (due to charges)',
+        'intramolecular',
+        'Ions Cfield(charges)'
+    ),
+
+    #######
+    (
+        'Ions Coulomb electric field (due to dipoles)',
+        'long range',
+        'Ions Cfield(dipoles)'
+    ),
+    (
+        'Ions Coulomb electric field (due to dipoles)',
+        'k==0',
+        'Ions Cfield(dipoles)'
+    ),
+    (
+        'Ions Coulomb electric field (due to dipoles)',
+        'short range',
+        'Ions Cfield(dipoles)'
+    ),
+    (
+        'Ions Coulomb electric field (due to dipoles)',
+        'intramolecular',
+        'Ions Cfield(dipoles)'
+    ),
+    (
+        'Ions Coulomb electric field (due to dipoles)',
+        'self',
+        'Ions Cfield(dipoles)'
+    ),
+
+    #######
+    ('Ions Coulomb electric field gradient', 'long range', 'Ions Cfield grad'),
+    ('Ions Coulomb electric field gradient', 'short range', 'Ions Cfield grad'),
+    ('Ions Coulomb electric field gradient', 'self', 'Ions Cfield grad'),
+
+    #######
+    ('Ions Coulomb gradient mu', 'long range', 'Ions C mu_grad'),
+    ('Ions Coulomb gradient mu', 'k==0', 'Ions C mu_grad'),
+    ('Ions Coulomb gradient mu', 'short range', 'Ions C mu_grad'),
+    ('Ions Coulomb gradient mu', 'self', 'Ions C mu_grad'),
+
+    #######
+    ('Rattle', 'positions', 'Rattle'),
+    ('Rattle', 'velocities', 'Rattle'),
+
+    #######
+    ('van der Waals', 'vdW  forces', 'van der Waals'),
+    ('van der Waals', 'vdW  potential', 'van der Waals'),
+
+    #######
+    ('Intramolecular', 'Intramolecular  forces', 'Intramolecular'),
+    ('Intramolecular', 'Intramolecular potential', 'Intramolecular'),
+
+    #######
+    ('Additional degrees', 'Electrode charge computation', 'Deg of freedom'),
+    ('Additional degrees', 'Inversion of the matrix', 'Deg of freedom'),
+    ('Additional degrees', 'One matrix-vector product', 'Deg of freedom'),
+    ('Additional degrees', 'Melt dipoles computation', 'Deg of freedom'),
+    ('Additional degrees', 'Inversion of the matrix', 'Deg of freedom'),
+    ('Additional degrees', 'One matrix-vector product', 'Deg of freedom'),
+    ('Additional degrees', 'AIM DOFs computation', 'Deg of freedom'),
+
+    #######
+    ('Diagnostics', 'diagnostics computations', 'Diagnostics'),
+    ('Diagnostics', 'IO', 'Diagnostics'),
+]
+
+@rfm.simple_test
+class MetalWallsCheck(rfm.RunOnlyRegressionTest):
+    """MetalWalls benchmark test.
+    
+    `MetalWalls <https://gitlab.com/ampere2/metalwalls>`__ is a molecular 
+    dynamics code dedicated to the modelling of electrochemical systems.
+    Its main originality is the inclusion of a series of methods allowing to
+    apply a constant potential within the electrode materials.
+
+    The benchmarks consist of a set of different inputs files that vary in the
+    number of atoms and the type of simulation performed.
+    They can be found in the following repository, which is also versioned:
+    https://gitlab.com/ampere2/metalwalls/.
+    
+    """
+
+    #: The name of the output files to keep.
+    #:
+    #: :type: :class:`List[str]`
+    #: :default: ``'run.out'``
+    keep_files = ['run.out', ]
+
+    #: The version of the benchmark suite to use.
+    #:
+    #: :type: :class:`str`
+    #: :default: ``'21.06.1'``
+    benchmark_version = variable(str, value='21.06.1', loggable=True)
+
+    #: Collect and report detailed performance metrics.
+    #:
+    #: :type: :class:`bool`
+    #: :default: ``False``
+    debug_metrics = variable(bool, value=False, loggable=True)
+
+    #: Parameter pack encoding the benchmark information.
+    #:
+    #: The first element of the tuple refers to the benchmark name,
+    #:
+    #: :type: `Tuple[str,]`
+    #: :values:
+    benchmark_info = parameter([
+        ('hackathonGPU/benchmark',),
+        ('hackathonGPU/benchmark2',),
+        ('hackathonGPU/benchmark3',),
+        ('hackathonGPU/benchmark4',),
+        ('hackathonGPU/benchmark5',),
+        ('hackathonGPU/benchmark6',),
+    ], fmt=lambda x: x[0], loggable=True)
+
+    @run_after('init')
+    def prepare_test(self):
+        """Hook to the set the downloading of the pseudo-potentials"""
+        self.__bench, = self.benchmark_info
+        self.descr = f'MetalWalls {self.__bench} benchmark'
+        files_addresses = [
+            address_tpl.format(
+                version=self.benchmark_version,
+                bench=self.__bench,
+                file=_
+            ) for _ in ['data.inpt', 'runtime.inpt']
+        ]
+        self.prerun_cmds += [
+            f"curl -LJO '{_}'" for _ in files_addresses
+        ]
+
+    @performance_function('s')
+    def total_elapsed_time(self):
+        """Extract the total elapsed time from the output file"""
+        return sn.extractsingle(
+            r'Total elapsed time:\s+(?P<time>\S+)', 'run.out', 'time', float
+            )
+
+    @performance_function('s')
+    def extract_time(
+        self, name: str = None, parent: str = None, kind: str = None
+        ) -> float:
+        """Extract the time from a specific report section of the output file
+        
+        Args:
+            name (str): The name of the report to extract
+            parent (str): The parent section of the report
+            kind (str): The kind of time to extract (avg or cumul)
+        """
+        kind = kind.lower()
+        if kind == 'avg':
+            tag = 1
+        elif kind == 'cumul':
+            tag = 2
+        else:
+            raise ValueError(f'Unknown kind: {kind}')
+        
+        # Example Fromat:
+        # Ions->Atoms Coulomb potential
+        # -----------------------------
+        #   long range                       9.55040E-03  9.64590E-01         0.71
+        #   k==0                             2.48271E-02  2.50754E+00         1.84
+        #   short range                      8.72464E-02  8.81189E+00         6.46
+        #
+        # NEXT SECTION
+        res = -1
+        rgx = re.compile(rf'^ +{name}\s+(\S+) +(\S+)')
+        flag = False
+        with open('run.out', 'r') as file:
+            for line in file:
+                if flag:
+                    if rgx.match(line):
+                        res = float(rgx.match(line).group(tag))
+                        break
+                    elif not line.strip():
+                        break
+                else:
+                    if parent in line:
+                        flag = True
+
+        return res
+
+    @run_before('performance')
+    def set_perf_variables(self):
+        """Build a dictionary of performance variables"""
+        self.perf_variables['total_elapsed_time'] = self.total_elapsed_time()
+
+        if self.debug_metrics:
+            for parent, name, short in extract_fields:
+                name2 = name.replace(' ', '_')
+                for kind in ['avg', 'cumul']:
+                    app = self.extract_time(name, parent, kind)
+                    self.perf_variables[f'{short}__{name2}__{kind}'] = app
+
+    @sanity_function
+    def assert_job_finished(self):
+        """Check if the job finished successfully"""
+        return sn.assert_found(r'Total elapsed time', 'run.out')

From 34676944d79b59bc4f9499dd5f569dfd11b14e17 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 12 Jul 2024 16:10:24 +0200
Subject: [PATCH 2/9] Added DOC section

---
 docs/hpctestlib.rst | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/docs/hpctestlib.rst b/docs/hpctestlib.rst
index 599aedab5e..a1db5c6ade 100644
--- a/docs/hpctestlib.rst
+++ b/docs/hpctestlib.rst
@@ -106,6 +106,10 @@ Scientific Applications
    :members:
    :show-inheritance:
 
+.. automodule:: hpctestlib.sciapps.metalwalls.benchmarks
+   :members:
+   :show-inheritance:
+
 System
 =======================
 

From 531ce9dd4500f60547aeaa8564378af2cf407dc3 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 12 Jul 2024 16:12:49 +0200
Subject: [PATCH 3/9] Removed unused

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index 450a06d877..aad7a8875a 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -1,6 +1,5 @@
 """ReFrame benchmark for MetalWalls"""
 import re
-from typing import TypeVar
 
 import reframe as rfm
 import reframe.utility.sanity as sn
@@ -9,8 +8,6 @@
 from reframe.core.parameters import TestParam as parameter
 from reframe.core.variables import TestVar as variable
 
-R = TypeVar('R')
-
 address_tpl = (
     'https://gitlab.com/ampere2/metalwalls/-/raw/{version}/{bench}/{file}'
     '?ref_type=tags\&inline=false'

From de48ee76d074d68989eab33f4bc7e439d8e6862b Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 12 Jul 2024 16:23:25 +0200
Subject: [PATCH 4/9] PEP

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 29 ++++++++++++---------
 1 file changed, 17 insertions(+), 12 deletions(-)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index aad7a8875a..83f924331f 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -10,7 +10,7 @@
 
 address_tpl = (
     'https://gitlab.com/ampere2/metalwalls/-/raw/{version}/{bench}/{file}'
-    '?ref_type=tags\&inline=false'
+    '?ref_type=tags&inline=false'
 )
 
 extract_fields = [
@@ -95,7 +95,11 @@
 
     #######
     ('Ions Coulomb electric field gradient', 'long range', 'Ions Cfield grad'),
-    ('Ions Coulomb electric field gradient', 'short range', 'Ions Cfield grad'),
+    (
+        'Ions Coulomb electric field gradient',
+        'short range',
+        'Ions Cfield grad'
+    ),
     ('Ions Coulomb electric field gradient', 'self', 'Ions Cfield grad'),
 
     #######
@@ -130,11 +134,12 @@
     ('Diagnostics', 'IO', 'Diagnostics'),
 ]
 
+
 @rfm.simple_test
 class MetalWallsCheck(rfm.RunOnlyRegressionTest):
     """MetalWalls benchmark test.
-    
-    `MetalWalls <https://gitlab.com/ampere2/metalwalls>`__ is a molecular 
+
+    `MetalWalls <https://gitlab.com/ampere2/metalwalls>`__ is a molecular
     dynamics code dedicated to the modelling of electrochemical systems.
     Its main originality is the inclusion of a series of methods allowing to
     apply a constant potential within the electrode materials.
@@ -143,7 +148,7 @@ class MetalWallsCheck(rfm.RunOnlyRegressionTest):
     number of atoms and the type of simulation performed.
     They can be found in the following repository, which is also versioned:
     https://gitlab.com/ampere2/metalwalls/.
-    
+
     """
 
     #: The name of the output files to keep.
@@ -200,14 +205,14 @@ def total_elapsed_time(self):
         """Extract the total elapsed time from the output file"""
         return sn.extractsingle(
             r'Total elapsed time:\s+(?P<time>\S+)', 'run.out', 'time', float
-            )
+        )
 
     @performance_function('s')
     def extract_time(
         self, name: str = None, parent: str = None, kind: str = None
-        ) -> float:
+    ) -> float:
         """Extract the time from a specific report section of the output file
-        
+
         Args:
             name (str): The name of the report to extract
             parent (str): The parent section of the report
@@ -220,13 +225,13 @@ def extract_time(
             tag = 2
         else:
             raise ValueError(f'Unknown kind: {kind}')
-        
+
         # Example Fromat:
         # Ions->Atoms Coulomb potential
         # -----------------------------
-        #   long range                       9.55040E-03  9.64590E-01         0.71
-        #   k==0                             2.48271E-02  2.50754E+00         1.84
-        #   short range                      8.72464E-02  8.81189E+00         6.46
+        #   long range                       9.55040E-03  9.64590E-01      0.71
+        #   k==0                             2.48271E-02  2.50754E+00      1.84
+        #   short range                      8.72464E-02  8.81189E+00      6.46
         #
         # NEXT SECTION
         res = -1

From 0cf86d0a8d5c3da42e5f15de0de87056bdef6ce9 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 15 Jul 2024 11:04:45 +0200
Subject: [PATCH 5/9] Added executable, tag and description

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index 83f924331f..a3b83c9433 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -163,6 +163,10 @@ class MetalWallsCheck(rfm.RunOnlyRegressionTest):
     #: :default: ``'21.06.1'``
     benchmark_version = variable(str, value='21.06.1', loggable=True)
 
+    executable = 'mw'
+    tags = {'sciapp', 'chemistry'}
+    descr = 'MetalWalls `mw` benchmark'
+
     #: Collect and report detailed performance metrics.
     #:
     #: :type: :class:`bool`

From 15e796699c00e75410e6e39b3f55074055f80e09 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 15 Jul 2024 16:09:19 +0200
Subject: [PATCH 6/9] Remove warning on performance function not running

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index a3b83c9433..da75bf3559 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -222,6 +222,9 @@ def extract_time(
             parent (str): The parent section of the report
             kind (str): The kind of time to extract (avg or cumul)
         """
+        if kind is None:
+            return 0
+        
         kind = kind.lower()
         if kind == 'avg':
             tag = 1

From d192c3f53119f8950ce9a24955e2988b383d2265 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 15 Jul 2024 16:09:48 +0200
Subject: [PATCH 7/9] Add sanity check on expected final energy and temperature

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 45 ++++++++++++++++-----
 1 file changed, 36 insertions(+), 9 deletions(-)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index da75bf3559..d6f0b1ff92 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -176,22 +176,25 @@ class MetalWallsCheck(rfm.RunOnlyRegressionTest):
     #: Parameter pack encoding the benchmark information.
     #:
     #: The first element of the tuple refers to the benchmark name,
+    #: the second is the final kinetic energy the third is the related 
+    #: tolerance, the fourth is the absolute temperature and the fifth is
+    #: the related tolerance
     #:
-    #: :type: `Tuple[str,]`
+    #: :type: `Tuple[str, float, float, float, float]`
     #: :values:
     benchmark_info = parameter([
-        ('hackathonGPU/benchmark',),
-        ('hackathonGPU/benchmark2',),
-        ('hackathonGPU/benchmark3',),
-        ('hackathonGPU/benchmark4',),
-        ('hackathonGPU/benchmark5',),
-        ('hackathonGPU/benchmark6',),
+        ('hackathonGPU/benchmark', 14.00, 0.05, 301.74, 0.5),
+        ('hackathonGPU/benchmark2', 14.00, 0.05, 301.74, 0.5),
+        ('hackathonGPU/benchmark3', 16.08, 0.05, 293.42, 0.5),
+        ('hackathonGPU/benchmark4', 16.08, 0.05, 293.42, 0.5),
+        ('hackathonGPU/benchmark5', 25.72, 0.05, 297.47, 0.5),
+        ('hackathonGPU/benchmark6', 25.72, 0.05, 297.47, 0.5),
     ], fmt=lambda x: x[0], loggable=True)
 
     @run_after('init')
     def prepare_test(self):
         """Hook to the set the downloading of the pseudo-potentials"""
-        self.__bench, = self.benchmark_info
+        self.__bench, _, _, _, _ = self.benchmark_info
         self.descr = f'MetalWalls {self.__bench} benchmark'
         files_addresses = [
             address_tpl.format(
@@ -210,6 +213,21 @@ def total_elapsed_time(self):
         return sn.extractsingle(
             r'Total elapsed time:\s+(?P<time>\S+)', 'run.out', 'time', float
         )
+    
+    @sn.deferrable
+    def extract_kinetic_energy(self):
+        """Extract the final kinetic energy from the output file"""
+        rgx = r'\|step\| +kinetic energy: +(?P<flag>\S+)'
+        app = sn.extractall(rgx, 'run.out', 'flag', float)
+        return app[-1]
+    
+    @sn.deferrable
+    def extract_temperature(self):
+        """Extract the final temperature from the output file"""
+        rgx = r'\|step\| +temperature: +(?P<flag>\S+)'
+        app = sn.extractall(rgx, 'run.out', 'flag', float)
+        return app[-1]
+
 
     @performance_function('s')
     def extract_time(
@@ -273,4 +291,13 @@ def set_perf_variables(self):
     @sanity_function
     def assert_job_finished(self):
         """Check if the job finished successfully"""
-        return sn.assert_found(r'Total elapsed time', 'run.out')
+        energy = self.extract_kinetic_energy()
+        temp = self.extract_temperature()
+        _, energy_ref, energy_tol, temp_ref, temp_tol = self.benchmark_info
+        en_rtol = energy_tol / energy_ref
+        t_rtol = temp_tol / temp_ref
+        return sn.all([
+            sn.assert_found(r'Total elapsed time', 'run.out'),
+            sn.assert_reference(energy, energy_ref, -en_rtol, en_rtol),
+            sn.assert_reference(temp, temp_ref, -t_rtol, t_rtol)
+        ])

From 20ccf7af2187853e9b75af31cfb477060da5165a Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 15 Jul 2024 16:16:00 +0200
Subject: [PATCH 8/9] PEP

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index d6f0b1ff92..8d250bb7c1 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -176,7 +176,7 @@ class MetalWallsCheck(rfm.RunOnlyRegressionTest):
     #: Parameter pack encoding the benchmark information.
     #:
     #: The first element of the tuple refers to the benchmark name,
-    #: the second is the final kinetic energy the third is the related 
+    #: the second is the final kinetic energy the third is the related
     #: tolerance, the fourth is the absolute temperature and the fifth is
     #: the related tolerance
     #:
@@ -213,14 +213,14 @@ def total_elapsed_time(self):
         return sn.extractsingle(
             r'Total elapsed time:\s+(?P<time>\S+)', 'run.out', 'time', float
         )
-    
+
     @sn.deferrable
     def extract_kinetic_energy(self):
         """Extract the final kinetic energy from the output file"""
         rgx = r'\|step\| +kinetic energy: +(?P<flag>\S+)'
         app = sn.extractall(rgx, 'run.out', 'flag', float)
         return app[-1]
-    
+
     @sn.deferrable
     def extract_temperature(self):
         """Extract the final temperature from the output file"""
@@ -228,7 +228,6 @@ def extract_temperature(self):
         app = sn.extractall(rgx, 'run.out', 'flag', float)
         return app[-1]
 
-
     @performance_function('s')
     def extract_time(
         self, name: str = None, parent: str = None, kind: str = None
@@ -242,7 +241,7 @@ def extract_time(
         """
         if kind is None:
             return 0
-        
+
         kind = kind.lower()
         if kind == 'avg':
             tag = 1

From c0296c51fd1bb65561a8b206c3b1d7fb68386e09 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Thu, 8 Aug 2024 16:49:05 +0200
Subject: [PATCH 9/9] Not a performance function

---
 hpctestlib/sciapps/metalwalls/benchmarks.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/hpctestlib/sciapps/metalwalls/benchmarks.py b/hpctestlib/sciapps/metalwalls/benchmarks.py
index 8d250bb7c1..dda4f39edd 100644
--- a/hpctestlib/sciapps/metalwalls/benchmarks.py
+++ b/hpctestlib/sciapps/metalwalls/benchmarks.py
@@ -228,7 +228,6 @@ def extract_temperature(self):
         app = sn.extractall(rgx, 'run.out', 'flag', float)
         return app[-1]
 
-    @performance_function('s')
     def extract_time(
         self, name: str = None, parent: str = None, kind: str = None
     ) -> float: