From 38ba697823af95bb67283ad531a7de6c6ea4124c Mon Sep 17 00:00:00 2001
From: Sergei Kliavinek <klyavinekss@gmail.com>
Date: Thu, 9 Sep 2021 17:22:00 +0300
Subject: [PATCH 1/2] add redesigned vasp tests

---
 cscs-checks/apps/vasp/vasp_check.py           | 219 ++++++++++--------
 hpctestlib/apps/vasp/base_check.py            |  90 +++++++
 .../apps/vasp/src/INCAR                       |   0
 .../apps/vasp/src/KPOINTS                     |   0
 .../apps/vasp/src/POSCAR                      |   0
 .../apps/vasp/src/POTCAR                      |   0
 6 files changed, 211 insertions(+), 98 deletions(-)
 create mode 100644 hpctestlib/apps/vasp/base_check.py
 rename {cscs-checks => hpctestlib}/apps/vasp/src/INCAR (100%)
 rename {cscs-checks => hpctestlib}/apps/vasp/src/KPOINTS (100%)
 rename {cscs-checks => hpctestlib}/apps/vasp/src/POSCAR (100%)
 rename {cscs-checks => hpctestlib}/apps/vasp/src/POTCAR (100%)

diff --git a/cscs-checks/apps/vasp/vasp_check.py b/cscs-checks/apps/vasp/vasp_check.py
index b29b0f7cd6..e9fdc8f636 100644
--- a/cscs-checks/apps/vasp/vasp_check.py
+++ b/cscs-checks/apps/vasp/vasp_check.py
@@ -5,117 +5,140 @@
 
 import reframe as rfm
 import reframe.utility.sanity as sn
+from hpctestlib.apps.vasp.base_check import VASP
 
+dom_cpu = {
+    'maint': (148.7, None, 0.05, 's'),
+    'prod': (148.7, None, 0.05, 's'),
+}
 
-class VASPCheck(rfm.RunOnlyRegressionTest):
-    def __init__(self):
+daint_cpu = {
+    'maint': (105.3, None, 0.20, 's'),
+    'prod': (105.3, None, 0.20, 's'),
+}
+
+eiger_cpu = {
+    'maint': (100.0, None, 0.10, 's'),
+    'prod': (100.0, None, 0.10, 's'),
+}
+
+pilatus_cpu = {
+    'maint': (100.0, None, 0.10, 's'),
+    'prod': (100.0, None, 0.10, 's'),
+}
+
+
+REFERENCE_CPU_PERFORMANCE = {
+    'dom:gpu': dom_cpu,
+    'daint:gpu': daint_cpu,
+    'eiger:mc': eiger_cpu,
+    'pilatus:mc': pilatus_cpu
+}
+
+
+dom_gpu = {
+    'maint': (61.0, None, 0.10, 's'),
+    'prod': (46.7, None, 0.20, 's'),
+}
+
+daint_gpu = {
+    'maint': (46.7, None, 0.20, 's'),
+    'prod': (46.7, None, 0.20, 's'),
+}
+
+REFERENCE_GPU_PERFORMANCE = {
+    'dom:gpu': dom_gpu,
+    'daint:gpu': daint_gpu,
+}
+
+REFERENCE_PERFORMANCE = {
+    'gpu': REFERENCE_GPU_PERFORMANCE,
+    'cpu': REFERENCE_CPU_PERFORMANCE,
+}
+
+
+@rfm.simple_test
+class VASPCheckCSCS(VASP):
+    mode = parameter(['prod', 'maint'])
+    modules = ['VASP']
+    maintainers = ['LM']
+    tags = {'scs'}
+    strict_check = False
+    extra_resources = {
+        'switches': {
+            'num_switches': 1
+        }
+    }
+
+    @run_after('init')
+    def env_define(self):
         if self.current_system.name in ['eiger', 'pilatus']:
             self.valid_prog_environs = ['cpeIntel']
         else:
             self.valid_prog_environs = ['builtin']
 
-        self.modules = ['VASP']
-        force = sn.extractsingle(r'1 F=\s+(?P<result>\S+)',
-                                 self.stdout, 'result', float)
-        self.sanity_patterns = sn.assert_reference(
-            force, -.85026214E+03, -1e-5, 1e-5
-        )
-        self.keep_files = ['OUTCAR']
-        self.perf_patterns = {
-            'time': sn.extractsingle(r'Total CPU time used \(sec\):'
-                                     r'\s+(?P<time>\S+)', 'OUTCAR',
-                                     'time', float)
-        }
-        self.maintainers = ['LM']
-        self.tags = {'scs'}
-        self.strict_check = False
-        self.extra_resources = {
-            'switches': {
-                'num_switches': 1
-            }
-        }
+    @run_after('init')
+    def set_tags(self):
+        self.tags |= {'maintenance' if self.mode == 'maint'
+                      else 'production'}
 
+    @run_after('init')
+    def set_valid_systems(self):
+        if self.platform_info[0] == 'cpu':
+            self.valid_systems = ['daint:mc',
+                                  'dom:mc',
+                                  'eiger:mc',
+                                  'pilatus:mc']
+        else:
+            self.valid_systems = ['daint:gpu', 'dom:gpu']
 
-@rfm.parameterized_test(*([v] for v in ['maint', 'prod']))
-class VASPCpuCheck(VASPCheck):
-    def __init__(self, variant):
-        super().__init__()
-        self.descr = f'VASP CPU check (variant: {variant})'
-        self.valid_systems = ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc']
-
-        self.executable = 'vasp_std'
-        if self.current_system.name == 'dom':
-            self.num_tasks = 72
-            self.num_tasks_per_node = 12
-            self.use_multithreading = True
-        elif self.current_system.name in ['eiger', 'pilatus']:
-            self.num_tasks = 64
-            self.num_tasks_per_node = 4
-            self.num_cpus_per_task = 8
-            self.num_tasks_per_core = 1
-            self.use_multithreading = False
-            self.variables = {
-                'MPICH_OFI_STARTUP_CONNECT': '1',
-                'OMP_NUM_THREADS': str(self.num_cpus_per_task),
-                'OMP_PLACES': 'cores',
-                'OMP_PROC_BIND': 'close'
-            }
+    @run_after('setup')
+    def set_num_tasks(self):
+        if self.platform == 'cpu':
+            if self.current_system.name == 'dom':
+                self.num_tasks = 72
+                self.num_tasks_per_node = 12
+                self.use_multithreading = True
+            elif self.current_system.name in ['eiger', 'pilatus']:
+                self.num_tasks = 64
+                self.num_tasks_per_node = 4
+                self.num_cpus_per_task = 8
+                self.num_tasks_per_core = 1
+                self.use_multithreading = False
+                self.variables = {
+                    'MPICH_OFI_STARTUP_CONNECT': '1',
+                    'OMP_NUM_THREADS': str(self.num_cpus_per_task),
+                    'OMP_PLACES': 'cores',
+                    'OMP_PROC_BIND': 'close'
+                }
+            else:
+                self.num_tasks = 32
+                self.num_tasks_per_node = 2
+                self.use_multithreading = True
         else:
-            self.num_tasks = 32
-            self.num_tasks_per_node = 2
-            self.use_multithreading = True
-
-        references = {
-            'maint': {
-                'dom:mc': {'time': (148.7, None, 0.05, 's')},
-                'daint:mc': {'time': (105.3, None, 0.20, 's')},
-                'eiger:mc': {'time': (100.0, None, 0.10, 's')},
-                'pilatus:mc': {'time': (100.0, None, 0.10, 's')}
-            },
-            'prod': {
-                'dom:mc': {'time': (148.7, None, 0.05, 's')},
-                'daint:mc': {'time': (105.3, None, 0.20, 's')},
-                'eiger:mc': {'time': (100.0, None, 0.10, 's')},
-                'pilatus:mc': {'time': (100.0, None, 0.10, 's')}
-            }
-        }
-        self.reference = references[variant]
-        self.tags |= {'maintenance' if variant == 'maint' else 'production'}
+            self.variables = {'CRAY_CUDA_MPS': '1'}
+            self.num_gpus_per_node = 1
+            if self.current_system.name == 'dom':
+                self.num_tasks = 6
+                self.num_tasks_per_node = 1
+            else:
+                self.num_tasks = 16
+                self.num_tasks_per_node = 1
+
+    @run_after('setup')
+    def set_perf_reference(self):
+        self.reference = REFERENCE_PERFORMANCE[self.platform]
+
+    @run_after('setup')
+    def set_description(self):
+        self.descr = f'VASP {self.platform} check (benchmark: {self.mode})'
 
     @run_before('run')
     def set_task_distribution(self):
-        self.job.options = ['--distribution=block:block']
+        if self.platform == 'cpu':
+            self.job.options = ['--distribution=block:block']
 
     @run_before('run')
     def set_cpu_binding(self):
-        self.job.launcher.options = ['--cpu-bind=cores']
-
-
-@rfm.parameterized_test(*([v] for v in ['maint', 'prod']))
-class VASPGpuCheck(VASPCheck):
-    def __init__(self, variant):
-        super().__init__()
-        self.descr = f'VASP GPU check (variant: {variant})'
-        self.valid_systems = ['daint:gpu', 'dom:gpu']
-        self.executable = 'vasp_gpu'
-        self.variables = {'CRAY_CUDA_MPS': '1'}
-        self.num_gpus_per_node = 1
-        if self.current_system.name == 'dom':
-            self.num_tasks = 6
-            self.num_tasks_per_node = 1
-        else:
-            self.num_tasks = 16
-            self.num_tasks_per_node = 1
-
-        references = {
-            'maint': {
-                'dom:gpu': {'time': (61.0, None, 0.10, 's')},
-                'daint:gpu': {'time': (46.7, None, 0.20, 's')},
-            },
-            'prod': {
-                'dom:gpu': {'time': (61.0, None, 0.10, 's')},
-                'daint:gpu': {'time': (46.7, None, 0.20, 's')},
-            }
-        }
-        self.reference = references[variant]
-        self.tags |= {'maintenance' if variant == 'maint' else 'production'}
+        if self.platform == 'cpu':
+            self.job.launcher.options = ['--cpu-bind=cores']
diff --git a/hpctestlib/apps/vasp/base_check.py b/hpctestlib/apps/vasp/base_check.py
new file mode 100644
index 0000000000..fbbcc20767
--- /dev/null
+++ b/hpctestlib/apps/vasp/base_check.py
@@ -0,0 +1,90 @@
+# Copyright 2016-2021 Swiss National Supercomputing Centre (CSCS/ETH Zurich)
+# ReFrame Project Developers. See the top-level LICENSE file for details.
+#
+# SPDX-License-Identifier: BSD-3-Clause
+
+import reframe as rfm
+import reframe.utility.sanity as sn
+import reframe.utility.typecheck as typ
+
+
+class VASP(rfm.RunOnlyRegressionTest, pin_prefix=True):
+    '''Base class for the VASP Test.
+
+    The Vienna Ab initio Simulation Package (VASP) is a computer
+    program for atomic scale materials modelling, e.g. electronic
+    structure calculations and quantum-mechanical molecular
+    dynamics, from first principles. (see vasp.at)
+
+    The presented abstract run-only class checks the perfomance of VASP.
+    To do this, it is necessary to define in tests the reference
+    values of force and possible deviations from this value.
+    This data is used to check if the task is being executed
+    correctly, that is, the final force is correct (approximately
+    the reference). The default assumption is that VASP is already
+    installed on the device under test.
+    '''
+
+    #: Reference value of force, that is used for the comparison
+    #: with the execution ouput on the sanity step. The absolute
+    #: difference between final force value and reference value
+    #: should be smaller than force_tolerance
+    #:
+    #: :type: float
+    #: :default: :class:`required`
+    force_value = variable(float)
+
+    #: Maximum deviation from the reference value of force,
+    #: that is acceptable.
+    #:
+    #: :type: float
+    #: :default: :class:`required`
+    force_tolerance = variable(float)
+
+    #: Name of the keep files for the case of VASP is standart
+    keep_files = ['OUTCAR']
+
+    #: :default: :class:`required`
+    num_tasks_per_node = required
+
+    force_value = -.85026214E+03
+    force_tolerance = 1e-5
+
+    #: Parameter pack containing the platform name and executable.
+    platform_info = parameter([
+        ('cpu', 'vasp_std'),
+        ('gpu', 'vasp_gpu')
+    ])
+
+    @run_after('init')
+    def unpack_platform_parameter(self):
+        '''Set the executable and input file.'''
+
+        self.platform, self.executable = self.platform_info
+
+    @performance_function('s', perf_key='time')
+    def set_perf_patterns(self):
+        return sn.extractsingle(r'Total CPU time used \(sec\):'
+                                r'\s+(?P<time>\S+)', 'OUTCAR',
+                                'time', float)
+
+    @run_before('performance')
+    def set_the_performance_dict(self):
+        self.perf_variables = {self.mode:
+                               sn.make_performance_function(
+                                   sn.extractsingle(
+                                       r'Total CPU time used \(sec\):'
+                                       r'\s+(?P<time>\S+)', 'OUTCAR',
+                                       'time', float), 's')}
+
+    @sanity_function
+    def set_sanity_patterns(self):
+        '''Assert the obtained energy meets the specified tolerances.'''
+
+        force = sn.extractsingle(r'1 F=\s+(?P<result>\S+)',
+                                 self.stdout, 'result', float)
+        force_diff = sn.abs(force - self.force_value)
+        ref_force_diff = sn.abs(self.force_value *
+                                self.force_tolerance)
+
+        return sn.assert_lt(force_diff, ref_force_diff)
diff --git a/cscs-checks/apps/vasp/src/INCAR b/hpctestlib/apps/vasp/src/INCAR
similarity index 100%
rename from cscs-checks/apps/vasp/src/INCAR
rename to hpctestlib/apps/vasp/src/INCAR
diff --git a/cscs-checks/apps/vasp/src/KPOINTS b/hpctestlib/apps/vasp/src/KPOINTS
similarity index 100%
rename from cscs-checks/apps/vasp/src/KPOINTS
rename to hpctestlib/apps/vasp/src/KPOINTS
diff --git a/cscs-checks/apps/vasp/src/POSCAR b/hpctestlib/apps/vasp/src/POSCAR
similarity index 100%
rename from cscs-checks/apps/vasp/src/POSCAR
rename to hpctestlib/apps/vasp/src/POSCAR
diff --git a/cscs-checks/apps/vasp/src/POTCAR b/hpctestlib/apps/vasp/src/POTCAR
similarity index 100%
rename from cscs-checks/apps/vasp/src/POTCAR
rename to hpctestlib/apps/vasp/src/POTCAR

From 11495d87bff026d061accbdc746a1ca12979486d Mon Sep 17 00:00:00 2001
From: Sergei Kliavinek <klyavinekss@gmail.com>
Date: Fri, 10 Sep 2021 14:07:19 +0300
Subject: [PATCH 2/2] delete unused imports

---
 cscs-checks/apps/vasp/vasp_check.py | 1 -
 hpctestlib/apps/vasp/base_check.py  | 1 -
 2 files changed, 2 deletions(-)

diff --git a/cscs-checks/apps/vasp/vasp_check.py b/cscs-checks/apps/vasp/vasp_check.py
index e9fdc8f636..36047402ad 100644
--- a/cscs-checks/apps/vasp/vasp_check.py
+++ b/cscs-checks/apps/vasp/vasp_check.py
@@ -4,7 +4,6 @@
 # SPDX-License-Identifier: BSD-3-Clause
 
 import reframe as rfm
-import reframe.utility.sanity as sn
 from hpctestlib.apps.vasp.base_check import VASP
 
 dom_cpu = {
diff --git a/hpctestlib/apps/vasp/base_check.py b/hpctestlib/apps/vasp/base_check.py
index fbbcc20767..3e502a4fd1 100644
--- a/hpctestlib/apps/vasp/base_check.py
+++ b/hpctestlib/apps/vasp/base_check.py
@@ -5,7 +5,6 @@
 
 import reframe as rfm
 import reframe.utility.sanity as sn
-import reframe.utility.typecheck as typ
 
 
 class VASP(rfm.RunOnlyRegressionTest, pin_prefix=True):