Extra apps

tests/apps/castep/castep_check.py

@@ -52,7 +52,7 @@ def extract_calctime(self):
 class CASTEPCPUCheck(CASTEPBaseCheck):
     """CASTEP Check for CPU"""
 
-    valid_systems = ["archer2:compute", "cirrus:compute"]
+    valid_systems = ["archer2:compute", "cirrus:compute", "cirrus-ex:compute"]
     descr = "CASTEP corrctness and performance test"
     executable_opts = ["al3x3"]
 
@@ -64,10 +64,13 @@ class CASTEPCPUCheck(CASTEPBaseCheck):
     reference["archer2:compute"]["runtime"] = (132, -0.1, 0.1, "s")
 
     reference["cirrus:compute"] = {}
-
     reference["cirrus:compute"]["calctime"] = (325.9, -0.1, 0.1, "s")
     reference["cirrus:compute"]["runtime"] = (328.2, -0.1, 0.1, "s")
 
+    reference["cirrus-ex:compute"] = {}
+    reference["cirrus-ex:compute"]["runtime"] = (82, -0.1, 0.1, "s")
+    reference["cirrus-ex:compute"]["calctime"] = (74, -0.1, 0.1, "s")
+
     @run_after("init")
     def setup_environment(self):
         """Setup environment"""
@@ -76,6 +79,11 @@ def setup_environment(self):
             self.num_tasks = 512
             self.num_tasks_per_node = 128
 
+        if self.current_system.name in ["cirrus-ex"]:
+            self.modules = ["castep"]
+            self.num_tasks = 288 * 2
+            self.num_tasks_per_node = 288
+
         if self.current_system.name in ["cirrus"]:
             self.modules = ["castep/22.1.1"]
             self.num_tasks = 216

tests/apps/cp2k/cp2k_check.py

@@ -1,6 +1,6 @@
 #!/usr/bin/env python3
 
-"""ReFrame test for cp2k"""
+"""ReFrame tests for cp2k"""
 
 import reframe as rfm
 import reframe.utility.sanity as sn
@@ -15,62 +15,20 @@ class CP2KBaseCheck(rfm.RunOnlyRegressionTest):
     executable = "cp2k.psmp"
     # Additional Slurm parameters. Requires adding to config file first.
     extra_resources = {"qos": {"qos": "standard"}}
-    # Output files to be retained
-    keep_files = ["cp2k.out"]
-
-    # Set time limit
-
-    time_limit = "20m"
 
     maintainers = ["j.richings@epcc.ed.ac.uk"]
     use_multithreading = False
-    tags = {"applications", "performance"}
-
-    # Reference value to validate run with
-    energy_reference = -870.934788
-
-    reference = {
-        "*": {"energy": (energy_reference, -0.01, 0.01, "a.u.")},
-        "cirrus:compute": {"performance": (1300, -0.05, 0.05, "seconds")},
-    }
-
-    reference_performance = {
-        "2000000": (350, -0.1, 0.1, "seconds"),
-        "2250000": (250, -0.1, 0.1, "seconds"),
-    }
-
-    @sanity_function
-    def assert_finished(self):
-        """Sanity check that simulation finished successfully"""
-        return sn.assert_found("CP2K   ", self.keep_files[0])
-
-    @performance_function("a.u.", perf_key="energy")
-    def extract_energy(self):
-        """Extract value of system energy for performance check"""
-        return sn.extractsingle(
-            r"ENERGY\| Total FORCE_EVAL \( QS \) energy \[a.u.\]:\s+(?P<energy>\S+)",
-            self.keep_files[0],
-            "energy",
-            float,
-        )
-
-    @performance_function("seconds", perf_key="performance")
-    def extract_perf(self):
-        """Extract performance value to compare with reference value"""
-        return sn.extractsingle(
-            r"\s+CP2K(?:\s+\d+\.?\d*){5}\s+(?P<perf>\S+)",
-            self.keep_files[0],
-            "perf",
-            float,
-        )
+    tags = {"applications"}
 
 
 @rfm.simple_test
-class CP2KARCHER2(CP2KBaseCheck):
-    """CP2K test"""
+class CP2KARCHER2HFX(CP2KBaseCheck):
+    """CP2K performance test"""
 
     # Select system to use
     valid_systems = ["archer2:compute"]
+    # Output files to be retained
+    keep_files = ["cp2k.out"]
     # Set Programming Environment
     valid_prog_environs = ["PrgEnv-gnu", "PrgEnv-gnu-hf"]
     # Description of test
@@ -84,22 +42,26 @@ class CP2KARCHER2(CP2KBaseCheck):
     num_tasks_per_node = 16
     num_cpus_per_task = 8
     time_limit = "10m"
-
+    # Reference value to validate run with
+    energy_reference = -870.934788
+    tags = CP2KBaseCheck.tags.union({"performance"})
     reference_performance = {
         "2000000": (350, -0.1, 0.1, "seconds"),
         "2250000": (250, -0.1, 0.1, "seconds"),
     }
 
+    @sanity_function
+    def assert_finished(self):
+        """Sanity check that simulation finished successfully"""
+        return sn.assert_found("CP2K   ", self.keep_files[0])
+
     @run_after("init")
     def setup_params(self):
         """sets up extra parameters"""
         # self.descr += self.freq
         if self.current_system.name in ["archer2"]:
             self.env_vars = {"OMP_NUM_THREADS": str(self.num_cpus_per_task), "OMP_PLACES": "cores"}
 
-    #                "SLURM_CPU_FREQ_REQ": self.freq,
-    #            }
-
     @run_before("performance")
     def set_reference(self):
         """Changes reference values"""
@@ -109,26 +71,120 @@ def set_reference(self):
                 "2250000" if self.current_environ.name[-3:] == "-hf" else "2000000"
             ]
 
+    reference = {"*": {"energy": (energy_reference, -0.01, 0.01, "a.u.")}}
+
+    reference_performance = {
+        "2000000": (350, -0.1, 0.1, "seconds"),
+        "2250000": (250, -0.1, 0.1, "seconds"),
+    }
+
+    @performance_function("a.u.", perf_key="energy")
+    def extract_energy(self):
+        """Extract value of system energy for performance check"""
+        return sn.extractsingle(
+            r"ENERGY\| Total FORCE_EVAL \( QS \) energy \[a.u.\]:\s+(?P<energy>\S+)",
+            self.keep_files[0],
+            "energy",
+            float,
+        )
+
+    @performance_function("seconds", perf_key="performance")
+    def extract_perf(self):
+        """Extract performance value to compare with reference value"""
+        return sn.extractsingle(
+            r"\s+CP2K(?:\s+\d+\.?\d*){5}\s+(?P<perf>\S+)",
+            self.keep_files[0],
+            "perf",
+            float,
+        )
+
+
+@rfm.simple_test
+class FetchCP2K(rfm.RunOnlyRegressionTest):
+    """
+    Fetch CP2K source code, which contains the regression tests and benchmarks.
+    """
+
+    descr = "Fetch cp2k code"
+    version = variable(str, value="2025.2")
+    executable = "wget"
+    executable_opts = [f"https://github.com/cp2k/cp2k/archive/refs/tags/v{version}.tar.gz"]
+    local = True
+    valid_systems = ["cirrus-ex:login"]
+    valid_prog_environs = ["PgEnv-gnu"]
+
+    @sanity_function
+    def validate_download(self):
+        """Validate the download was successful"""
+        return sn.assert_eq(self.job.exitcode, 0)
+
 
 @rfm.simple_test
-class CP2KCPUCirrus(CP2KBaseCheck):
-    """CP2K test for Cirrus"""
+class CP2KCPUCirrusExRegressionTests(CP2KBaseCheck):
+    """
+    CP2K regression tests for cirrus-ex
+
+    This runs the CP2K tests from the CP2K regression test suite.
+    They are good functionality tests but not very useful for performance.
+
+    """
 
     # Select system to use
-    valid_systems = ["cirrus:compute"]
+    valid_systems = ["cirrus-ex:compute"]
     # Set Programming Environment
-    valid_prog_environs = ["gcc"]
+    valid_prog_environs = ["PrgEnv-gnu"]
     # Description of test
-    descr = "CP2K test"
+    descr = "CP2K regression tests"
+    launcher = "cp2k_reg_tests"
+
     # Command line options for executable
-    executable_opts = ("-i input_bulk_HFX_3.inp -o cp2k.out ").split()
-    # slurm parameters
-    num_tasks = 360
-    num_tasks_per_node = 18
-    num_cpus_per_task = 2
-    time_limit = "1h"
-
-    env_vars = {
-        "OMP_NUM_THREADS": str(num_cpus_per_task),
-        "OMP_PLACES": "cores",
-    }
+
+    executable = "cp2k.psmp"
+
+    executable_opts = ["-v"]
+
+    cp2k_src = fixture(FetchCP2K, scope="environment")
+
+    env_vars = {"OMP_PLACES": "cores", "CP2K_APP": "$(which cp2k.psmp)", "CP2K_DIR": "${CP2K_APP::-10}"}
+
+    @sanity_function
+    def assert_all_tests_completed(self):
+        """Sanity check that simulation finished successfully"""
+        return sn.assert_found("Status: OK", self.stdout)
+
+    @run_before("run")
+    def set_resources(self):
+        """Sets up slurm parameters"""
+        # slurm parameters
+        self.num_tasks = self.current_partition.processor.num_cpus // 2
+        self.num_tasks_per_node = self.current_partition.processor.num_cpus // 2
+        self.num_cpus_per_task = 2
+        self.time_limit = "20m"
+        self.env_vars["OMP_NUM_THREADS"] = str(self.num_cpus_per_task)
+
+    @run_before("run")
+    def launch_reg_tests(self):
+        """
+        The command to launch the regression tests is a python script executed serially ( not in parallel).
+
+        In this implementation we use pre-run commands.
+        An alternative is to use a custom launcher.
+        However this needs to be specified in the config,
+        in a custom programming environment.
+        I think that solution is worse , because it pollutes a configuration file with test specific logic.
+
+        """
+
+        source_tar_file = f"v{self.cp2k_src.version}.tar.gz"
+
+        self.prerun_cmds = [
+            f"cp {self.cp2k_src.stagedir}/{source_tar_file} .",
+            f"tar -zxf {source_tar_file}",
+            f'cp2k-{self.cp2k_src.version}/tests/do_regtest.py \
+        --workbasedir=$(pwd) \
+        --maxtasks=72 \
+        --mpiranks=2 \
+        --ompthreads=${{OMP_NUM_THREADS}} \
+        --mpiexec="srun --ntasks=2 --cpus-per-task=${{OMP_NUM_THREADS}}" \
+        $CP2K_DIR psmp',
+        ]

tests/apps/gromacs/gmx_1400k_atoms.py

@@ -22,6 +22,7 @@ class Gromacs1400kAtomsBase(GromacsBaseCheck):
             "archer2-tds:compute": 128,
             "cirrus:compute": 36,
             "cirrus:compute-gpu": 40,
+            "cirrus-ex:compute": 288,
         },
     )
 
@@ -47,12 +48,12 @@ class Gromacs1400kAtomsBase(GromacsBaseCheck):
 class GromacsCPUCheck(Gromacs1400kAtomsBase):
     """Gromacs CPU checks"""
 
-    valid_systems = ["archer2:compute", "cirrus:compute"]
+    valid_systems = ["archer2:compute", "cirrus:compute","cirrus-ex:compute"]
     modules = ["gromacs"]
     descr = Gromacs1400kAtomsBase.descr + " -- CPU"
 
     n_nodes = 4
-    num_tasks = 128
+
     num_cpus_per_task = 1
     env_vars = {"OMP_NUM_THREADS": str(num_cpus_per_task)}
     reference["archer2:compute"] = {}
@@ -62,11 +63,13 @@ class GromacsCPUCheck(Gromacs1400kAtomsBase):
     reference["archer2:compute"]["performance"] = (24.0, -0.1, None, "ns/day")
     reference["archer2-tds:compute"]["performance"] = (22.4, -0.1, None, "ns/day")
     reference["cirrus:compute"]["performance"] = (5.50, -0.1, None, "ns/day")
+    tags = {"applications", "performance", "small"}
+
 
     @run_before("run")
     def setup_resources(self):
         """sets up number of tasks"""
-        self.num_tasks_per_node = self.cores.get(self.current_partition.fullname, 1)
+        self.num_tasks_per_node = self.current_partition.processor.num_cpus
         self.num_tasks = self.n_nodes * self.num_tasks_per_node
 
 
@@ -91,7 +94,7 @@ class GromacsGPUCheck(Gromacs1400kAtomsBase):
     num_cpus_per_tasks = None
     reference["cirrus:compute-gpu"] = {}
     reference["cirrus:compute-gpu"]["performance"] = (11.5, -0.05, None, "ns/day")
-
+    
     @run_after("setup")
     def setup_gpu_options(self):
         """sets up different resources for gpu systems"""

tests/apps/lammps/dipole_large.py

@@ -1,5 +1,6 @@
 #!/usr/bin/env python3
 """ReFrame script for lammps dipole test"""
+
 import reframe as rfm
 
 from lammps_base import LAMMPSBase