From e274c558c0c3b61fe50ffe09667575984eec870e Mon Sep 17 00:00:00 2001
From: Samuel Moors <samuel.moors@vub.be>
Date: Sun, 13 Oct 2024 14:41:20 +0200
Subject: [PATCH] remove cp2k changes

---
 eessi/testsuite/tests/apps/cp2k/cp2k.py | 76 -------------------------
 1 file changed, 76 deletions(-)
 delete mode 100644 eessi/testsuite/tests/apps/cp2k/cp2k.py

diff --git a/eessi/testsuite/tests/apps/cp2k/cp2k.py b/eessi/testsuite/tests/apps/cp2k/cp2k.py
deleted file mode 100644
index 77c1a98b..00000000
--- a/eessi/testsuite/tests/apps/cp2k/cp2k.py
+++ /dev/null
@@ -1,76 +0,0 @@
-import os
-
-import reframe as rfm
-from reframe.core.builtins import parameter, run_after, performance_function, sanity_function
-import reframe.utility.sanity as sn
-
-from eessi.testsuite.constants import SCALES, COMPUTE_UNIT, DEVICE_TYPES, CPU
-from eessi.testsuite.eessi_mixin import EESSI_Mixin
-from eessi.testsuite.utils import find_modules
-
-
-@rfm.simple_test
-class EESSI_CP2K(rfm.RunOnlyRegressionTest, EESSI_Mixin):
-
-    benchmark_info = parameter([
-        # (bench_name, energy_ref, energy_tol)
-        ('QS/H2O-32', -550.5055, 1e-4),
-        ('QS/H2O-128', -2202.1791, 1e-4),
-        ('QS/H2O-512', -8808.1439, 1e-4),
-    ], fmt=lambda x: x[0], loggable=True)
-
-    module_name = parameter(find_modules('CP2K'))
-    scale = parameter(SCALES.keys())
-
-    executable = 'cp2k.popt'
-    time_limit = '2h'
-    device_type = DEVICE_TYPES[CPU]
-    compute_unit = COMPUTE_UNIT[CPU]
-    bench_name_ci = 'QS/H2O-32'  # set CI on smallest benchmark
-
-    def required_mem_per_node(self):
-        mems = {
-            'QS/H2O-32': {'intercept': 0.5, 'slope': 0.15},
-            'QS/H2O-128': {'intercept': 5, 'slope': 0.15},
-            'QS/H2O-512': {'intercept': 34, 'slope': 0.20},
-        }
-        mem = mems[self.bench_name]
-        return (self.num_tasks_per_node * mem['slope'] + mem['intercept']) * 1024
-
-    @run_after('init')
-    def prepare_test(self):
-        self.bench_name, self.energy_ref, self.energy_tol = self.benchmark_info
-        self.descr = f'EESSI_CP2K {self.bench_name} benchmark'
-        self.prerun_cmds = [
-            f'cp {os.path.join(os.path.dirname(__file__), "input", self.bench_name)}.inp ./'
-        ]
-        self.executable_opts += ['-i', f'{os.path.basename(self.bench_name)}.inp']
-
-    @sanity_function
-    def assert_energy(self):
-        energy = sn.extractsingle(
-            r"^\s*ENERGY\| Total FORCE_EVAL.+?:\s*(?P<energy>.+)\n",
-            self.stdout, 'energy', float, item=-1)
-        energy_diff = sn.abs(energy - self.energy_ref)
-        return sn.all([
-            sn.assert_found(r'PROGRAM STOPPED IN', self.stdout),
-            sn.assert_lt(energy_diff, self.energy_tol)
-        ])
-
-    @performance_function('s', perf_key='time')
-    def time(self):
-        return sn.extractsingle(r'^ CP2K(\s+[\d\.]+){4}\s+(?P<time>\S+)', self.stdout, 'time', float)
-
-    @run_after('setup')
-    def skip_tests(self):
-        """Skip tests that are not suited for the requested resources"""
-
-        # Skip QS/H2O-512 benchmark if not enough cores requested
-        min_cores = 16
-        self.skip_if(self.bench_name == 'QS/H2O-512' and self.num_tasks < min_cores,
-                     f'Skipping benchmark {self.bench_name}: less than {min_cores} cores requested ({self.num_tasks})')
-
-        # Skip QS/H2O-512 benchmark if too many nodes requested
-        max_nodes = 8
-        self.skip_if(self.bench_name == 'QS/H2O-512' and self.num_nodes > max_nodes,
-                     f'Skipping benchmark {self.bench_name}: more than {max_nodes} nodes requested ({self.num_nodes})')