From 82e6812d5cf0c3126e344465e27264b6f7c78acb Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Tue, 19 Mar 2024 11:24:39 +0100
Subject: [PATCH] Added test for QE `pw.x`

---
 eessi/testsuite/tests/apps/QuantumESPRESSO.py | 93 +++++++++++++++++++
 1 file changed, 93 insertions(+)
 create mode 100644 eessi/testsuite/tests/apps/QuantumESPRESSO.py

diff --git a/eessi/testsuite/tests/apps/QuantumESPRESSO.py b/eessi/testsuite/tests/apps/QuantumESPRESSO.py
new file mode 100644
index 00000000..a7bb6dd4
--- /dev/null
+++ b/eessi/testsuite/tests/apps/QuantumESPRESSO.py
@@ -0,0 +1,93 @@
+"""
+This module tests the binary 'pw.x' in available modules containing substring 'QuantumESPRESSO'.
+Test input files are defined in the ReFrame test library,
+see https://github.com/reframe-hpc/reframe/blob/develop/hpctestlib/sciapps/qespresso/benchmarks.py
+
+ReFrame terminology:
+
+"pipeline stages":
+https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#pipeline-hooks
+
+"test parameter": a list of values, which will generate different test variants.
+https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#reframe.core.builtins.parameter
+
+"test variant": a version of a test with a specific value for each test parameter
+https://reframe-hpc.readthedocs.io/en/stable/regression_test_api.html#test-variants
+
+"concrete test cases": all test combinations that will actually run:
+- test variants
+- valid system:partition+programming environment combinations
+https://reframe-hpc.readthedocs.io/en/stable/tutorial_deps.html#listing-dependencies
+
+Tests can be filtered by name, tag, programming environment, system, partition, or maintainer,
+see https://reframe-hpc.readthedocs.io/en/stable/manpage.html#test-filtering
+
+Hooks acting on all possible test combinations (before filtering) are called after the 'init' stage.
+Hooks acting on concrete test cases (after filtering) are called after the 'setup' stage.
+
+See also https://reframe-hpc.readthedocs.io/en/stable/pipeline.html
+"""
+
+import reframe as rfm
+from hpctestlib.sciapps.qespresso.benchmarks import QEspressoPWCheck
+from reframe.core.builtins import (  # added only to make the linter happy
+    parameter, run_after)
+
+from eessi.testsuite import hooks
+from eessi.testsuite.constants import SCALES, TAGS
+from eessi.testsuite.utils import find_modules, log
+
+
+@rfm.simple_test
+class EESSI_QuantumESPRESSO_PW(QEspressoPWCheck):
+    scale = parameter(SCALES.keys())
+    valid_prog_environs = ['default']
+    valid_systems = ['*']
+    time_limit = '30m'
+    module_name = parameter(find_modules('QuantumESPRESSO'))
+
+    @run_after('init')
+    def run_after_init(self):
+        """Hooks to run after the init phase"""
+
+        # Filter on which scales are supported by the partitions defined in the ReFrame configuration
+        hooks.filter_supported_scales(self)
+
+        # Make sure that GPU tests run in partitions that support running on a GPU,
+        # and that CPU-only tests run in partitions that support running CPU-only.
+        # Also support setting valid_systems on the cmd line.
+        hooks.filter_valid_systems_by_device_type(self, required_device_type=self.nb_impl)
+
+        # Support selecting modules on the cmd line.
+        hooks.set_modules(self)
+
+        # Support selecting scales on the cmd line via tags.
+        hooks.set_tag_scale(self)
+
+    @run_after('init')
+    def set_tag_ci(self):
+        """Set tag CI on smallest benchmark, so it can be selected on the cmd line via --tag CI"""
+        min_ecut = min(QEspressoPWCheck.ecut.values)
+        min_nbnd = min(QEspressoPWCheck.nbnd.values)
+        if self.ecut == min_ecut and self.nbnd == min_nbnd:
+            self.tags.add(TAGS['CI'])
+            log(f'tags set to {self.tags}')
+
+    @run_after('setup')
+    def run_after_setup(self):
+        """Hooks to run after the setup phase"""
+
+        # Calculate default requested resources based on the scale:
+        # 1 task per CPU for CPU-only tests, 1 task per GPU for GPU tests.
+        # Also support setting the resources on the cmd line.
+        hooks.assign_tasks_per_compute_unit(test=self, compute_unit=self.nb_impl)
+
+    @run_after('setup')
+    def set_omp_num_threads(self):
+        """
+        Set number of OpenMP threads via OMP_NUM_THREADS.
+        Set default number of OpenMP threads equal to number of CPUs per task.
+        """
+
+        self.env_vars['OMP_NUM_THREADS'] = self.num_cpus_per_task
+        log(f'env_vars set to {self.env_vars}')