diff --git a/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-MPPdistrib.eb b/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-MPPdistrib.eb new file mode 100644 index 00000000..b6f87b32 --- /dev/null +++ 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' diff --git a/c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb b/c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb similarity index 85% rename from c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb rename to c/CRYSTAL/CRYSTAL-17-intel-2017d-1.0.2-Pdistrib.eb index 8f572aab..bb59cb48 100644 --- a/c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.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', diff --git 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 new file mode 100644 index 00000000..7504e270 --- /dev/null +++ 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' diff --git a/c/CRYSTAL/CRYSTAL17-mpibin-Linux-ifort19_i64.patch b/c/CRYSTAL/CRYSTAL17-mpibin-Linux-ifort19_i64.patch new file mode 100644 index 00000000..952283ce --- /dev/null +++ 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 diff --git a/c/CRYSTAL/CRYSTAL17-mpibin.patch b/c/CRYSTAL/CRYSTAL17-mpibin-ifort17_emt64.patch similarity index 100% rename from c/CRYSTAL/CRYSTAL17-mpibin.patch rename to c/CRYSTAL/CRYSTAL17-mpibin-ifort17_emt64.patch diff --git a/g/GCCcore/GCCcore-6.3.0.eb b/g/GCCcore/GCCcore-6.3.0.eb index 7550c65c..985d09ff 100644 --- 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'] diff --git 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 new file mode 100644 index 00000000..1c764f86 --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 00000000..aa188347 --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 00000000..c13408f6 --- /dev/null +++ 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' diff --git a/i/iimpi/iimpi-2017d.eb b/i/iimpi/iimpi-2017d.eb new file mode 100644 index 00000000..5ab459db --- /dev/null +++ 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' diff --git a/i/imkl/imkl-2017.4.239-iimpi-2017d.eb b/i/imkl/imkl-2017.4.239-iimpi-2017d.eb new file mode 100644 index 00000000..622fb49b --- /dev/null +++ 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' diff --git 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 new file mode 100644 index 00000000..28fe4700 --- /dev/null +++ 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' diff --git a/i/intel/intel-2017d.eb b/i/intel/intel-2017d.eb new file mode 100644 index 00000000..403a0c6d --- /dev/null +++ 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'