[test] Update tests for QuantumESPRESSO 6.5

cscs-checks/apps/quantumespresso/quantumespresso_check.py

@@ -0,0 +1,139 @@
+# Copyright 2016-2020 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 os
+import reframe as rfm
+import reframe.utility.sanity as sn
+
+
+class QuantumESPRESSOCheck(rfm.RunOnlyRegressionTest):
+    def __init__(self):
+        self.valid_prog_environs = ['builtin']
+        self.executable = 'pw.x'
+        self.executable_opts = ['-in', 'ausurf.in']
+
+        self.sanity_patterns = sn.all([
+            sn.assert_found(r'convergence has been achieved', self.stdout),
+        ])
+
+        self.perf_patterns = {
+            'time': sn.extractsingle(r'electrons.+\s(?P<wtime>\S+)s WALL',
+                                     self.stdout, 'wtime', float)
+        }
+
+        self.maintainers = ['LM']
+        self.tags = {'scs'}
+        self.strict_check = False
+        self.extra_resources = {
+            'switches': {
+                'num_switches': 1
+            }
+        }
+
+
+@rfm.parameterized_test(*([s, v]
+                          for s in ['small', 'large']
+                          for v in ['maint', 'prod']))
+class QuantumESPRESSOCpuCheck(QuantumESPRESSOCheck):
+    def __init__(self, scale, variant):
+        super().__init__()
+        self.descr = f'QuantumESPRESSO CPU check (version: {scale}, {variant})'
+        self.valid_systems = ['daint:mc']
+        self.modules = ['QuantumESPRESSO/6.5-CrayIntel-19.10']
+        if scale == 'small':
+            self.valid_systems += ['dom:mc']
+            self.num_tasks = 216
+            energy_reference = -11427.09017162
+        else:
+            self.num_tasks = 576
+            energy_reference = -11427.09017152
+
+        self.num_tasks_per_node = 36
+
+        energy = sn.extractsingle(r'!\s+total energy\s+=\s+(?P<energy>\S+) Ry',
+                                  self.stdout, 'energy', float)
+        energy_diff = sn.abs(energy-energy_reference)
+        self.sanity_patterns = sn.all([
+            self.sanity_patterns,
+            sn.assert_lt(energy_diff, 1e-8)
+        ])
+
+        references = {
+            'maint': {
+                'small': {
+                    'dom:mc': {'time': (115.0, None, 0.05, 's')},
+                    'daint:mc': {'time': (115.0, None, 0.10, 's')}
+                },
+                'large': {
+                    'daint:mc': {'time': (115.0, None, 0.10, 's')}
+                }
+            },
+            'prod': {
+                'small': {
+                    'dom:mc': {'time': (115.0, None, 0.05, 's')},
+                    'daint:mc': {'time': (115.0, None, 0.10, 's')}
+                },
+                'large': {
+                    'daint:mc': {'time': (115.0, None, 0.10, 's')}
+                }
+            }
+        }
+
+        self.reference = references[variant][scale]
+        self.tags |= {'maintenance' if variant == 'maint' else 'production'}
+
+
+@rfm.parameterized_test(*([s, v]
+                          for s in ['small', 'large']
+                          for v in ['maint', 'prod']))
+class QuantumESPRESSOGpuCheck(QuantumESPRESSOCheck):
+    def __init__(self, scale, variant):
+        super().__init__()
+        self.descr = f'QuantumESPRESSO GPU check (version: {scale}, {variant})'
+        self.valid_systems = ['daint:gpu']
+        self.modules = ['QuantumESPRESSO/6.5a1-CrayPGI-19.10-cuda-10.1']
+        self.num_gpus_per_node = 1
+        if scale == 'small':
+            self.valid_systems += ['dom:gpu']
+            self.num_tasks = 6
+            energy_reference = -11427.09017176
+        else:
+            self.num_tasks = 16
+            energy_reference = -11427.09017179
+
+        self.num_tasks_per_node = 1
+        self.num_cpus_per_task = 12
+
+        energy = sn.extractsingle(r'!\s+total energy\s+=\s+(?P<energy>\S+) Ry',
+                                  self.stdout, 'energy', float)
+        energy_diff = sn.abs(energy-energy_reference)
+        self.sanity_patterns = sn.all([
+            self.sanity_patterns,
+            sn.assert_lt(energy_diff, 1e-8)
+        ])
+
+        references = {
+            'maint': {
+                'small': {
+                    'dom:gpu': {'time': (60.0, None, 0.05, 's')},
+                    'daint:gpu': {'time': (60.0, None, 0.10, 's')}
+                },
+                'large': {
+                    'daint:gpu': {'time': (60.0, None, 0.10, 's')}
+                }
+            },
+            'prod': {
+                'small': {
+                    'dom:gpu': {'time': (60.0, None, 0.05, 's')},
+                    'daint:gpu': {'time': (60.0, None, 0.10, 's')}
+                },
+                'large': {
+                    'daint:gpu': {'time': (60.0, None, 0.10, 's')}
+                }
+            }
+        }
+
+        self.reference = references[variant][scale]
+        self.tags |= {'maintenance' if variant == 'maint' else 'production'}