Merge branch 'it4i-karolina'

i/impi/impi-2021.7.1-intel-compilers-2022.2.1.eb

@@ -0,0 +1,40 @@
+# IT4Innovations 2023
+# JK
+
+name = 'impi'
+version = '2021.7.1'
+
+homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html'
+description = "Intel MPI Library, compatible with MPICH ABI"
+
+toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'}
+
+# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19010/']
+sources = ['l_mpi_oneapi_p_%(version)s.16815_offline.sh']
+checksums = ['90e7804f2367d457cd4cbf7aa29f1c5676287aa9b34f93e7c9a19e4b8583fff7']
+
+dependencies = [('UCX', '1.13.1')]
+
+accept_eula = True
+
+modextravars = {
+    "I_MPI_OFI_PROVIDER": "MLX",
+    "FI_PROVIDER": "verbs",
+    "I_MPI_CC": "icc",
+    "I_MPI_CXX": "icpc",
+    "I_MPI_F77": "ifort",
+    "I_MPI_F90": "ifort",
+    "I_MPI_FC": "ifort",
+    "I_MPI_HYDRA_BOOTSTRAP": "ssh",
+}
+
+modaliases = {
+    "mpigcc": "mpigcc -cc=gcc",
+    "mpigxx": "mpigxx -cxx=g++",
+    "mpiicc": "mpiicc -cc=icc",
+    "mpiicpc":"mpiicpc -cxx=icpc",
+    "mpiifort": "mpiifort -f90=ifort",
+}
+
+moduleclass = 'mpi'

i/intel-compilers/intel-compilers-2022.2.1.eb

@@ -0,0 +1,96 @@
+# IT4Innovations 2023
+# JK
+
+name = 'intel-compilers'
+version = '2022.2.1'
+
+homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html'
+description = "Intel C, C++ & Fortran compilers (classic and oneAPI)"
+
+toolchain = SYSTEM
+
+# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
+sources = [
+    {
+        'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19030/'],
+        'filename': 'l_dpcpp-cpp-compiler_p_%(version)s.16991_offline.sh',
+    },
+    {
+        'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18998/'],
+        'filename': 'l_fortran-compiler_p_%(version)s.16992_offline.sh',
+    },
+]
+checksums = [
+    {'l_dpcpp-cpp-compiler_p_2022.2.1.16991_offline.sh':
+     '3f0f02f9812a0cdf01922d2df9348910c6a4cb4f9dfe50fc7477a59bbb1f7173'},
+    {'l_fortran-compiler_p_2022.2.1.16992_offline.sh':
+     '64f1d1efbcdc3ac2182bec18313ca23f800d94f69758db83a1394490d9d4b042'},
+]
+
+local_gccver = '12.2.0'
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', '2.39', '', ('GCCcore', local_gccver)),
+]
+
+license_file = '/apps/licenses/intel/license.lic'
+accept_eula = True
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   	modextravars = {
+		"DEBUGFLAGS": "-O0 -g",
+		"CC": "icc",
+		"CXX": "icpc",
+		"F77": "ifort",
+		"F90": "ifort",
+		"FC": "ifort",
+		"OPTFLAGS": "-O3 -fPIC -march=core-avx2",
+		"CXXFLAGS": "-O3 -fPIC -march=core-avx2",
+		"CFLAGS": "-O3 -fPIC -march=core-avx2",
+		"FCFLAGS": "-O3 -fPIC -march=core-avx2",
+		"FFLAGS": "-O3 -fPIC -march=core-avx2",
+		"EASYBUILD_OPTARCH": "march=core-avx2",
+	}
+elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+	modextravars = {
+                "CC": "icc",
+                "CXX": "icpc",
+                "F77": "ifort",
+                "F90": "ifort",
+                "FC": "ifort",
+		"OPTFLAGS": "-O3 -xHost -ip",
+	}
+elif os.environ.get("CLUSTERNAME") in ["CS"]:
+	if os.environ.get("MFLAGS") in ["avx2"]:
+        	modextravars = {
+                	"DEBUGFLAGS": "-O0 -g",
+                	"CC": "icc",
+                	"CXX": "icpc",
+                	"F77": "ifort",
+                	"F90": "ifort",
+                	"FC": "ifort",
+                	"OPTFLAGS": "-O3 -fPIC -march=core-avx2",
+                	"CXXFLAGS": "-O3 -fPIC -march=core-avx2",
+                	"CFLAGS": "-O3 -fPIC -march=core-avx2",
+                	"FCFLAGS": "-O3 -fPIC -march=core-avx2",
+                	"FFLAGS": "-O3 -fPIC -march=core-avx2",
+                	"EASYBUILD_OPTARCH": "march=core-avx2",
+	}
+	elif os.environ.get("MFLAGS") in ["avx512"]:
+		modextravars = {
+                	"DEBUGFLAGS": "-O0 -g",
+                	"CC": "icc",
+                	"CXX": "icpc",
+                	"F77": "ifort",
+                	"F90": "ifort",
+                	"FC": "ifort",
+                	"OPTFLAGS": "-O3 -fPIC -march=core-avx512",
+                	"CXXFLAGS": "-O3 -fPIC -march=core-avx512",
+                	"CFLAGS": "-O3 -fPIC -march=core-avx512",
+                	"FCFLAGS": "-O3 -fPIC -march=core-avx512",
+                	"FFLAGS": "-O3 -fPIC -march=core-avx512",
+                	"EASYBUILD_OPTARCH": "march=core-avx512",
+        	}
+
+moduleclass = 'compiler'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb

@@ -67,9 +67,9 @@ elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
     configopts += '-DNVFORTRAN_CUDA_CC=70 '
 
 # gipaw zatim neni portle na GPU
-buildopts = 'all want gwl xspectra couple epw w90'
+buildopts = 'all gwl xspectra couple epw w90'
 #buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
-# preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
+preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
 
 # parallel build tends to fail
 parallel = 1