Spack integration

configuration/archer2.py

@@ -25,7 +25,7 @@ def command(self, job):
                     "descr": "Login nodes",
                     "scheduler": "local",
                     "launcher": "local",
-                    "environs": ["Default", "PrgEnv-gnu", "PrgEnv-cray", "PrgEnv-aocc"],
+                    "environs": ["Default", "PrgEnv-gnu", "PrgEnv-cray", "PrgEnv-aocc"]
                 },
                 {
                     "name": "compute",
@@ -38,7 +38,7 @@ def command(self, job):
                         "--partition=standard",
                         "--qos=standard",
                     ],
-                    "environs": ["PrgEnv-gnu", "PrgEnv-cray", "PrgEnv-aocc"],
+                    "environs": ["PrgEnv-gnu", "PrgEnv-cray", "PrgEnv-aocc","spack-cray","spack-gnu","spack-aocc"],
                     "max_jobs": 64,
                     "processor": {
                         "num_cpus": 128,
@@ -108,6 +108,30 @@ def command(self, job):
             "ftn": "ftn",
             "target_systems": ["archer2"],
         },
+        {
+            "name": "spack-cray",
+            "modules": ["cse_env/0.2","PrgEnv-cray"],
+            "cc": "cc",
+            "cxx": "CC",
+            "ftn": "ftn",
+            "target_systems": ["archer2"],
+        },
+        {
+            "name": "spack-gnu",
+            "modules": ["cse_env/0.2","PrgEnv-gnu"],
+            "cc": "cc",
+            "cxx": "CC",
+            "ftn": "ftn",
+            "target_systems": ["archer2"],
+        },
+        {
+            "name": "spack-aocc",
+            "modules": ["cse_env/0.2","PrgEnv-aocc"],
+            "cc": "cc",
+            "cxx": "CC",
+            "ftn": "ftn",
+            "target_systems": ["archer2"],
+        },
         {
             "name": "PrgEnv-aocc",
             "modules": ["PrgEnv-aocc"],

tests/apps/castep/castep_check.py

@@ -9,7 +9,7 @@ class CASTEPBaseCheck(rfm.RunOnlyRegressionTest):
     """Base class for the CASTEP checks"""
 
     tags = {"applications", "performance"}
-    valid_prog_environs = ["PrgEnv-gnu", "intel"]
+    valid_prog_environs = ["PrgEnv-gnu", "intel", "spack-gnu"]
     executable = "castep.mpi"
 
     maintainers = ["a.turner@epcc.ed.ac.uk"]
@@ -59,9 +59,12 @@ class CASTEPCPUCheck(CASTEPBaseCheck):
     time_limit = "20m"
     num_cpus_per_task = 1
     env_vars = {"OMP_NUM_THREADS": str(num_cpus_per_task)}
-
+    reference["archer2:compute"] = {}
     reference["archer2:compute"]["calctime"] = (126, -0.1, 0.1, "s")
     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")
 

tests/apps/gromacs/gmx_1400k_atoms.py

@@ -55,6 +55,9 @@ class GromacsCPUCheck(Gromacs1400kAtomsBase):
     num_tasks = 128
     num_cpus_per_task = 1
     env_vars = {"OMP_NUM_THREADS": str(num_cpus_per_task)}
+    reference["archer2:compute"] = {}
+    reference["archer2-tds:compute"] = {}
+    reference["cirrus:compute"] = {}
 
     reference["archer2:compute"]["performance"] = (24.0, -0.1, None, "ns/day")
     reference["archer2-tds:compute"]["performance"] = (22.4, -0.1, None, "ns/day")
@@ -86,7 +89,7 @@ class GromacsGPUCheck(Gromacs1400kAtomsBase):
     n_nodes = 1
     num_tasks = None
     num_cpus_per_tasks = None
-
+    reference["cirrus:compute-gpu"] = {}
     reference["cirrus:compute-gpu"]["performance"] = (11.5, -0.05, None, "ns/day")
 
     @run_after("setup")

tests/apps/gromacs/gromacs_base.py

@@ -8,7 +8,7 @@
 class GromacsBaseCheck(rfm.RunOnlyRegressionTest):
     """ReFrame base class for GROMACS tests"""
 
-    valid_prog_environs = ["PrgEnv-gnu", "gcc", "nvidia-mpi"]
+    valid_prog_environs = ["PrgEnv-gnu", "gcc", "nvidia-mpi", "spack-cray"]
     executable = "gmx_mpi"
     extra_resources = {"qos": {"qos": "standard"}}
 

tests/apps/lammps/dipole_large.py

@@ -13,7 +13,7 @@ class LAMMPSDipole(LAMMPSBase):
     modules = ["lammps"]
     descr = "Slingshot reliability test using LAMMPS/Dipole"
     executable_opts = ["-i in_2048.dipole"]
-
+    tags = {"largescale", "applications", "performance"}
     n_nodes = 1024
     num_cpus_per_task = 1
     time_limit = "20m"

tests/apps/lammps/ethanol.py

@@ -57,6 +57,9 @@ class LAMMPSEthanolCPU(LAMMPSBaseEthanol):
     descr = LAMMPSBaseEthanol.descr + " -- CPU"
     stream_binary = fixture(BuildLAMMPS, scope="environment")
 
+    reference["archer2-tds:compute"] = {}
+    reference["archer2:compute"] = {}
+
     reference["archer2:compute"]["performance"] = (11.250, -0.05, None, "ns/day")
     reference["archer2-tds:compute"]["performance"] = (11.250, -0.05, None, "ns/day")
 
@@ -93,7 +96,7 @@ class LAMMPSEthanolGPU(LAMMPSBaseEthanol):
     n_nodes = 1
     num_tasks = None
     num_cpus_per_task = None
-
+    reference["cirrus:compute-gpu"] = {}
     reference["cirrus:compute-gpu"]["performance"] = (9.4, -0.05, None, "ns/day")
 
     @run_after("init")

tests/apps/xcompact3d/xcompact3d.py

@@ -29,7 +29,6 @@ class XCompact3DLargeTest(rfm.RegressionTest):
 
     time_limit = "1h"
     build_system = "CMake"
-    build_system.ftn = "ftn"
     prebuild_cmds = [
         "git clone https://github.com/xcompact3d/Incompact3d.git",
         "cd Incompact3d",

tests/synth/benchio/benchio_small.py

@@ -41,7 +41,6 @@ class BenchioSmallTest(rfm.RegressionTest):
     )
 
     executable_opts = ("1260 1260 1260 global mpiio hdf5 fsync").split()
-    num_tasks = 128 * num_nodes
     num_tasks_per_node = 128
     num_cpus_per_task = 1
 
@@ -51,12 +50,14 @@ class BenchioSmallTest(rfm.RegressionTest):
     postrun_cmds = ["source delete_dirs.sh"]
     time_limit = "1h"
     build_system = "CMake"
-    build_system.ftn = "ftn"
     modules = ["cray-hdf5-parallel"]
 
     @run_after("setup")
     def set_references_per_node(self):
         """set reference values"""
+
+        self.num_tasks = 128 * self.num_nodes
+
         if self.num_nodes == 1:
             self.reference = {
                 "archer2:compute": {