new file: c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-MPPdistrib.eb

new file: c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2-i64_Pdistrib.eb new file: c/CRYSTAL/CRYSTAL17-mpibin-Linux-ifort19_i64.patch modified: g/GCCcore/GCCcore-6.3.0.eb new file: i/icc/icc-2017.8.262-GCC-9.3.0-2.34.eb new file: i/iccifort/iccifort-2017.8.262-GCC-9.3.0-2.34.eb new file: i/ifort/ifort-2017.8.262-GCC-9.3.0-2.34.eb new file: i/iimpi/iimpi-2017d.eb new file: i/imkl/imkl-2017.4.239-iimpi-2017d.eb new file: i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-9.3.0-2.34.eb new file: i/intel/intel-2017d.eb
2025-04-03 13:51:32 +01:00 · 2025-02-10 08:22:48 +01:00 · 2025-02-10 08:22:48 +01:00 · b59679ca18
commit b59679ca18
parent 7bde659876
13 changed files with 351 additions and 9 deletions
--- a/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-MPPdistrib.eb
+++ b/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-MPPdistrib.eb
@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'CRYSTAL'
+version = '17'
+versionsuffix = '-1.0.2-MPPdistrib'
+
+homepage = 'http://www.crystal.unito.it'
+description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
+gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
+Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
+Density-Functional Theory) can be used."""
+
+toolchain = {'name': 'intel', 'version': '2017d'}
+toolchainopts = {'usempi': True}
+
+sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_MPPdistrib.tar']
+
+patches = ['CRYSTAL17-mpibin-ifort17_emt64.patch']
+
+checksums = [
+    'a1bf09c0919f13f20f089f5cd5ede302c3e7ad4077d1d078501594e172b96c62',
+    '986d4fc46a5e8084e732d88f4ef7c065c59ccfa0cb41e6cad612fb3492b00614',
+]
+
+prebuildopts = "cd build && "
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [(['bin/Linux-ifort17_XE_emt64/*/*'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb
+++ b/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb
@ -1,11 +1,11 @@
 # IT4Innovations
-# LK 2024
+# LK 2025

 easyblock = 'MakeCp'

 name = 'CRYSTAL'
 version = '17'
-versionsuffix = '-1.0.2'
+versionsuffix = '-1.0.2-Pdistrib'

 homepage = 'http://www.crystal.unito.it'
 description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
@ -13,11 +13,12 @@ gradient, electronic wave function and properties of periodic systems. Hartree-F
 Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
 Density-Functional Theory) can be used."""

-toolchain = {'name': 'intel', 'version': '2020a'}
+toolchain = {'name': 'intel', 'version': '2017d'}
 toolchainopts = {'usempi': True}

 sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
-patches = ['/apps/easybuild/easyconfigs-it4i/c/CRYSTAL/CRYSTAL17-mpibin.patch']
+
+patches = ['CRYSTAL17-mpibin-ifort17_emt64.patch']

 checksums = [
    '0100bf931f0f2cae27dfde87ff63e9bba950af61ecfef31c7a864e4240b00e4e',
--- a/c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2-i64_Pdistrib.eb
+++ b/c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2-i64_Pdistrib.eb
@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'CRYSTAL'
+version = '17'
+versionsuffix = '-1.0.2-i64_Pdistrib'
+
+homepage = 'http://www.crystal.unito.it'
+description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
+gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
+Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
+Density-Functional Theory) can be used."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+sources = ['crystal17_v1_0_2_Linux-ifort19_i64_Pdistrib.tar.gz']
+
+patches = ['CRYSTAL17-mpibin-Linux-ifort19_i64.patch']
+
+checksums = [
+    'a56a7bff92a960291f7a603d4db579b694c6fe6733fc20df47957d60c44108a1',
+    '1be380b5fd926a13fdbdccfab75f0fca3b30fa7f7cefdf658c0ca50db2a63202',
+]
+
+prebuildopts = "cd build && "
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [(['bin/Linux-ifort19_i64/*/*'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/c/CRYSTAL/CRYSTAL17-mpibin-Linux-ifort19_i64.patch
+++ b/c/CRYSTAL/CRYSTAL17-mpibin-Linux-ifort19_i64.patch
@ -0,0 +1,14 @@
+--- build/Xmakes/Linux-ifort19_i64.inc.orig	2025-02-04 10:12:29.528965809 +0100
+++ build/Xmakes/Linux-ifort19_i64.inc	2025-02-04 10:12:47.527505367 +0100
+@@ -1,9 +1,9 @@
+ # For Linux on clutwin intel64, using Intel Fortran Compiler
+ 
+ MPIBIN  = 
+-F90     = $(MPIBIN)/mpif90 
+F90     = mpif90 
+ LD      = $(F90)
+-PLD     = $(MPIBIN)/mpif90
+PLD     = mpif90
+ 
+ F90FLAGS = -O2 -align -cxxlib -static-intel
+ F90FIXED = -FI
--- a/c/CRYSTAL/CRYSTAL17-mpibin-ifort17_emt64.patch
+++ b/c/CRYSTAL/CRYSTAL17-mpibin-ifort17_emt64.patch
--- a/g/GCCcore/GCCcore-6.3.0.eb
+++ b/g/GCCcore/GCCcore-6.3.0.eb
@ -49,11 +49,13 @@ patches = [
 ]

 checksums = [
-    '677a7623c7ef6ab99881bc4e048debb6',     # gcc-6.3.0.tar.bz2
-    '4c175f86e11eb32d8bf9872ca3a8e11d',     # gmp-6.1.1.tar.bz2
-    'b1d23a55588e3b2a13e3be66bc69fd8d',     # mpfr-3.1.5.tar.gz
-    'd6a1d5f8ddea3abd2cc3e98f58352d26',     # mpc-1.0.3.tar.gz
-    'ac1f25a0677912952718a51f5bc20f32',     # isl-0.16.1.tar.bz2
+    'f06ae7f3f790fbf0f018f6d40e844451e6bc3b7bc96e128e63b09825c1f8b29f',     # gcc-6.3.0.tar.bz2
+    'a8109865f2893f1373b0a8ed5ff7429de8db696fc451b1036bd7bdf95bbeffd6',     # gmp-6.1.1.tar.bz2
+    'ca498c1c7a74dd37a576f353312d1e68d490978de4395fa28f1cbd46a364e658',     # mpfr-3.1.5.tar.gz
+    '617decc6ea09889fb08ede330917a00b16809b8db88c29c31bfbb49cbf88ecc3',     # mpc-1.0.3.tar.gz
+    '412538bb65c799ac98e17e8cfcdacbb257a57362acfaaff254b0fcae970126d2',     # isl-0.16.1.tar.bz2
+    '1621958531f863152971a55bfc6fd7bebbf55b390ac472d1168c8b87efc56cc9', #mpfr-3.1.5-allpatches-20161215.patch
+    '5ad909606d17d851c6ad629b4fddb6c1621844218b8d139fed18c502a7696c68', #GCCcore-6.2.0-fix-find-isl.patch
 ]

 languages = ['c', 'c++', 'fortran']
--- a/i/icc/icc-2017.8.262-GCC-9.3.0-2.34.eb
+++ b/i/icc/icc-2017.8.262-GCC-9.3.0-2.34.eb
@ -0,0 +1,43 @@
+# IT4innovations
+# LK 2025
+
+name = 'icc'
+version = '2017.8.262'
+
+homepage = 'http://software.intel.com/en-us/intel-compilers/'
+description = "Intel C and C++ compilers"
+
+toolchain = SYSTEM
+
+sources = [
+    'parallel_studio_xe_%(version_major)s_update%(version_minor)s_composer_edition_for_cpp.tgz']
+
+checksums = ['125e3049367be2348fc92189d6f467af']
+
+local_gccver = '9.3.0'
+local_binutilsver = '2.34'
+versionsuffix = '-GCC-%s-%s' % (local_gccver, local_binutilsver)
+
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', local_binutilsver, '', ('GCCcore', local_gccver)),
+]
+
+# list of regex for components to install
+# full list of components can be obtained from pset/mediaconfig.xml in unpacked sources
+# cfr.
+# https://software.intel.com/en-us/articles/intel-composer-xe-2015-silent-installation-guide
+components = ['intel-comp', 'intel-ccomp', 'intel-icc', 'intel-openmp', 'intel-ipsc?_', 'intel-gdb(?!.*mic)']
+
+dontcreateinstalldir = 'True'
+
+license_file = '/apps/licenses/intel/license.lic'
+
+modextravars = {
+    'CC': 'icc',
+    'CXX': 'icpc',
+    'OPTFLAGS': '-O3 -xHost -ip',
+    'DEBUGFLAGS': '-O0 -g'
+}
+
+moduleclass = 'compiler'
--- a/i/iccifort/iccifort-2017.8.262-GCC-9.3.0-2.34.eb
+++ b/i/iccifort/iccifort-2017.8.262-GCC-9.3.0-2.34.eb
@ -0,0 +1,20 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'Toolchain'
+
+name = 'iccifort'
+version = '2017.8.262'
+versionsuffix = '-GCC-9.3.0-2.34'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-local_compiler/'
+description = "Intel C, C++ & Fortran compilers"
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('icc', version, versionsuffix),
+    ('ifort', version, versionsuffix),
+]
+
+moduleclass = 'toolchain'
--- a/i/ifort/ifort-2017.8.262-GCC-9.3.0-2.34.eb
+++ b/i/ifort/ifort-2017.8.262-GCC-9.3.0-2.34.eb
@ -0,0 +1,57 @@
+# IT4Innovations
+# LK 2025
+
+name = 'ifort'
+version = '2017.8.262'
+
+homepage = 'http://software.intel.com/en-us/intel-compilers/'
+description = "Intel Fortran local_compiler"
+
+toolchain = SYSTEM
+
+sources = [
+    'parallel_studio_xe_%(version_major)s_update%(version_minor)s_composer_edition_for_fortran.tgz']
+
+checksums = [
+   'bc3b1f8776c3ecec5a3b09a3063b9baec1d1f66c7ad0e734afb7bbf907cbedfb', # ifort
+   '7241e492a5f7ba4e62e8106c97f585c2fd931e32886d886f7bf0a9020e421325', # ifort_2017_no_mpi_mic_dependency.patch
+]
+
+# remove dependency on intel-mpi-rt-mic
+patches = ['ifort_2017_no_mpi_mic_dependency.patch']
+
+local_gccver = '9.3.0'
+local_binutilsver = '2.34'
+versionsuffix = '-GCC-%s-%s' % (local_gccver, local_binutilsver)
+
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', local_binutilsver, '', ('GCCcore', local_gccver)),
+]
+
+# list of regex for components to install
+# full list of components can be obtained from pset/mediaconfig.xml in unpacked sources
+# cfr.
+# https://software.intel.com/en-us/articles/intel-composer-xe-2015-silent-installation-guide
+components = [
+    'intel-comp',
+    'intel-fcomp',
+    'intel-ifort',
+    'intel-openmp',
+    'intel-ipsf?_',
+    'intel-gdb']
+
+dontcreateinstalldir = 'True'
+
+license_file = '/apps/licenses/intel/license.lic'
+
+modextravars = {
+    'F90': 'ifort',
+    'F77': 'ifort',
+    'FC': 'ifort',
+    'OPTFLAGS': '-O3 -xHost -ip',
+    'DEBUGFLAGS': '-O0 -g'
+}
+
+
+moduleclass = 'compiler'
--- a/i/iimpi/iimpi-2017d.eb
+++ b/i/iimpi/iimpi-2017d.eb
@ -0,0 +1,22 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = "Toolchain"
+
+name = 'iimpi'
+version = '2017d'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-local_compiler/'
+description = """Intel C/C++ and Fortran compilers, alongside Intel MPI."""
+
+toolchain = SYSTEM
+
+local_compver = '2017.8.262'
+local_suff = '-GCC-9.3.0-2.34'
+dependencies = [
+    ('icc', local_compver, local_suff),
+    ('ifort', local_compver, local_suff),
+    ('impi', '2017.4.239', '', ('iccifort', '%s%s' % (local_compver, local_suff))),
+]
+
+moduleclass = 'toolchain'
--- a/i/imkl/imkl-2017.4.239-iimpi-2017d.eb
+++ b/i/imkl/imkl-2017.4.239-iimpi-2017d.eb
@ -0,0 +1,37 @@
+# IT4Innovations
+# LK 2025
+
+name = 'imkl'
+version = '2017.4.239'
+
+homepage = 'http://software.intel.com/en-us/intel-mkl/'
+description = """Intel Math Kernel Library is a library of highly optimized,
+ extensively threaded math routines for science, engineering, and financial
+ applications that require maximum performance. Core math functions include
+ BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more."""
+
+toolchain = {'name': 'iimpi', 'version': '2017d'}
+
+sources = ['l_mkl_%(version)s.tgz']
+checksums = ['3066272dd0ad3da7961b3d782e1fab3b']
+
+dontcreateinstalldir = 'True'
+
+interfaces = True
+
+postinstallcmds = [
+    # extract the examples
+    'tar xvzf %(installdir)s/mkl/examples/examples_cluster_c.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_cluster_f.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_core_c.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_core_f.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_f95.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_mic_f.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_mic_c.tgz -C %(installdir)s/mkl/examples/',
+]
+
+modextravars = {
+    'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
+}
+
+moduleclass = 'numlib'
--- a/i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-9.3.0-2.34.eb
+++ b/i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-9.3.0-2.34.eb
@ -0,0 +1,39 @@
+# IT4Innovations
+# LK 2025
+
+name = 'impi'
+version = '2017.4.239'
+
+homepage = 'http://software.intel.com/en-us/intel-mpi-library/'
+description = "Intel MPI Library, local_compatible with MPICH ABI"
+
+toolchain = {'name': 'iccifort', 'version': '2017.8.262-GCC-9.3.0-2.34'}
+
+sources = ['l_mpi_%(version)s.tgz']
+
+checksums = ['460a9ef1b3599d60b4d696e3f0f2a14d']
+
+dontcreateinstalldir = 'True'
+
+components = ['intel-mpi', 'intel-psxe', 'intel-imb']
+
+# set up all the mpi commands to default to intel compilers
+set_mpi_wrappers_all = 'True'
+
+postinstallcmds = [
+    'ln -s %(installdir)s/lib64/libmpi.so  %(installdir)s/lib64/libmpich.so',
+    'ln -s %(installdir)s/lib64/libmpigc4.so  %(installdir)s/lib64/libmpichcxx.so',
+    'ln -s %(installdir)s/lib64/libmpigf.so %(installdir)s/lib64/libfmpich.so',
+    'ln -s %(installdir)s/lib64/libmpigf.so %(installdir)s/lib64/libmpichf90.so',
+    'ln -s %(installdir)s/lib64/libmpi.so %(installdir)s/lib64/libmpl.so',
+    'ln -s %(installdir)s/lib64/libmpi.so %(installdir)s/lib64/libopa.so'
+]
+
+modextravars = {
+    'I_MPI_EXTRA_FILESYSTEM': 'enable',
+    'I_MPI_EXTRA_FILESYSTEM_LIST': 'lustre',
+}
+
+parallel = 1
+
+moduleclass = 'mpi'
--- a/i/intel/intel-2017d.eb
+++ b/i/intel/intel-2017d.eb
@ -0,0 +1,27 @@
+# IT4Innovations 2025
+
+easyblock = 'Toolchain'
+
+name = 'intel'
+version = '2017d'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-local_compiler/'
+description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)."
+
+toolchain = SYSTEM
+
+local_compver = '2017.8.262'
+local_gccver = '9.3.0'
+local_binutilsver = '2.34'
+local_gccsuff = '-GCC-%s-%s' % (local_gccver, local_binutilsver)
+
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', local_binutilsver, '-GCCcore-%s' % local_gccver),
+    ('icc', local_compver, local_gccsuff),
+    ('ifort', local_compver, local_gccsuff),
+    ('impi', '2017.4.239', '', ('iccifort', '%s%s' % (local_compver, local_gccsuff))),
+    ('imkl', '2017.4.239', '', ('iimpi', version)),
+]
+
+moduleclass = 'toolchain'