From 020c66dc7b5ab79752cfceaeef814e0b610ac91e Mon Sep 17 00:00:00 2001 From: easybuild Date: Mon, 20 Sep 2021 18:40:42 +0200 Subject: [PATCH 1/2] new file: c/Cube/Cube-4.6-GCCcore-10.2.0.eb new file: i/ipp/ipp-2020.3.304.eb new file: i/itac/itac-2020.3.036.eb --- c/Cube/Cube-4.6-GCCcore-10.2.0.eb | 24 ++++++++++++++++++++++++ i/ipp/ipp-2020.3.304.eb | 31 +++++++++++++++++++++++++++++++ i/itac/itac-2020.3.036.eb | 23 +++++++++++++++++++++++ 3 files changed, 78 insertions(+) create mode 100644 c/Cube/Cube-4.6-GCCcore-10.2.0.eb create mode 100644 i/ipp/ipp-2020.3.304.eb create mode 100644 i/itac/itac-2020.3.036.eb diff --git a/c/Cube/Cube-4.6-GCCcore-10.2.0.eb b/c/Cube/Cube-4.6-GCCcore-10.2.0.eb new file mode 100644 index 00000000..eeeec404 --- /dev/null +++ b/c/Cube/Cube-4.6-GCCcore-10.2.0.eb @@ -0,0 +1,24 @@ +# IT4Innovations +# # LK 2021 + +easyblock = "Toolchain" + +name = 'Cube' +version = '4.6' + +homepage = 'http://www.scalasca.org/software/cube-4.x/download.html' +description = """Cube, which is used as performance report explorer for Scalasca and + Score-P, is a generic tool for displaying a multi-dimensional performance space + consisting of the dimensions (i) performance metric, (ii) call path, and (iii) system + resource. Each dimension can be represented as a tree, where non-leaf nodes of the tree + can be collapsed or expanded to achieve the desired level of granularity.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +dependencies = [ + ('CubeWriter', '4.6'), + ('CubeLib', '4.6'), + ('CubeGUI', '4.6'), +] + +moduleclass = 'perf' diff --git a/i/ipp/ipp-2020.3.304.eb b/i/ipp/ipp-2020.3.304.eb new file mode 100644 index 00000000..b5caa5a4 --- /dev/null +++ b/i/ipp/ipp-2020.3.304.eb @@ -0,0 +1,31 @@ +# IT4Innovations +# LK 2021 + +name = 'ipp' +version = '2020.3.304' + +homepage = 'http://software.intel.com/en-us/articles/intel-ipp/' +description = """Intel Integrated Performance Primitives (Intel IPP) is an extensive library + of multicore-ready, highly optimized software functions for multimedia, data processing, + and communications applications. Intel IPP offers thousands of optimized functions + covering frequently used fundamental algorithms.""" + +toolchain = SYSTEM + +sources = ['l_ipp_%(version)s.tgz'] + +#ocal_gccver = '6.3.0' +#ocal_binutilsver = '2.27' +#ersionsuffix = '-GCC-%s-%s' % (local_gccver, local_binutilsver) + +#ependencies = [ +# ('GCCcore', local_gccver), +# ('binutils', local_binutilsver, '', ('GCCcore', local_gccver)), +# + +dontcreateinstalldir = 'True' + +# license file +license_file = '/apps/licenses/intel/license.lic' + +moduleclass = 'perf' diff --git a/i/itac/itac-2020.3.036.eb b/i/itac/itac-2020.3.036.eb new file mode 100644 index 00000000..466e6713 --- /dev/null +++ b/i/itac/itac-2020.3.036.eb @@ -0,0 +1,23 @@ +# IT4Innovations +# LK 2021 + +name = 'itac' +version = '2020.3.036' + +homepage = 'http://software.intel.com/en-us/intel-trace-analyzer/' +description = """The Intel Trace Collector is a low-overhead tracing library that performs + event-based tracing in applications. The Intel Trace Analyzer provides a convenient way to monitor application + activities gathered by the Intel Trace Collector through graphical displays. """ + +toolchain = SYSTEM + +sources = ['l_itac_p_%(version)s.tgz'] + +dontcreateinstalldir = 'True' + +preferredmpi = 'impi5' + +# license file +license_file = '/apps/licenses/intel/license.lic' + +moduleclass = 'tools' From 48986b436211daf6330ef8a764e1c13535e1f32e Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Tue, 21 Sep 2021 15:42:24 +0200 Subject: [PATCH 2/2] new file: a/ABINIT/ABINIT-9.4.2-intel-2020b.eb new file: m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb new file: m/Mono/Mono-6.12.0.122.eb new file: m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb new file: m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb new file: p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb new file: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb deleted: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb --- a/ABINIT/ABINIT-9.4.2-intel-2020b.eb | 64 +++++++++++++++++++ m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb | 36 +++++++++++ m/Mono/Mono-6.12.0.122.eb | 25 ++++++++ .../mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb | 27 ++++++++ .../mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb | 27 ++++++++ ...phono3py-2.0.0-intel-2020a-Python-3.8.2.eb | 28 ++++++++ ...phonopy-2.11.0-intel-2020a-Python-3.8.2.eb | 42 ++++++++++++ .../pkgconfig-1.5.1-GCCcore-10.2.0-python.eb | 30 --------- 8 files changed, 249 insertions(+), 30 deletions(-) create mode 100644 a/ABINIT/ABINIT-9.4.2-intel-2020b.eb create mode 100644 m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb create mode 100644 m/Mono/Mono-6.12.0.122.eb create mode 100644 m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb create mode 100644 m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb create mode 100644 p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb create mode 100644 p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb delete mode 100644 p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb diff --git a/a/ABINIT/ABINIT-9.4.2-intel-2020b.eb b/a/ABINIT/ABINIT-9.4.2-intel-2020b.eb new file mode 100644 index 00000000..86539e60 --- /dev/null +++ b/a/ABINIT/ABINIT-9.4.2-intel-2020b.eb @@ -0,0 +1,64 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.4.2' + +homepage = 'https://www.abinit.org/' +description = """ABINIT is a package whose main program allows one to find the total energy, + charge density and electronic structure of systems made of electrons and nuclei (molecules + and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a + planewave or wavelet basis.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['d1c000c29bf216027d4ec0ccce4b5625'] + +builddependencies = [ + ('Python', '3.8.6'), +] +dependencies = [ + ('libxc', '4.3.4'), + ('netCDF', '4.7.4'), + ('netCDF-Fortran', '4.5.3'), + ('HDF5', '1.10.7'), + ('Wannier90', '3.1.0'), +] + +# Ensure MPI with intel wrappers. +configopts = '--with-mpi="yes" --enable-openmp="no" ' +configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' + +# BLAS/Lapack from MKL +configopts += '--with-linalg-flavor=mkl ' + +# FFTW from MKL +configopts += '--with-fft-flavor=dfti ' + +# libxc support +configopts += '--with-libxc=${EBROOTLIBXC} ' + +# hdf5/netcdf4 support +configopts += '--with-netcdf="${EBROOTNETCDF}" ' +configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' +configopts += '--with-hdf5="${EBROOTHDF5}" ' + +# Wannier90 +configopts += '--with-wannier90="${EBROOTWANNIER90}" ' +preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +runtest = "check && make test_v1" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'chem' diff --git a/m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb b/m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb new file mode 100644 index 00000000..a0694909 --- /dev/null +++ b/m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb @@ -0,0 +1,36 @@ +# IT4Innovations +# LK 2021 + +name = 'MPI_NET' +version = '1.3.0' + +easyblock = 'ConfigureMake' + +homepage = 'http://www.osl.iu.edu/research/mpi.net/' +description = """MPI.NET is a high-performance, easy-to-use implementation of the Message Passing Interface (MPI) +for Microsoft's .NET environment""" + +toolchain = {'name': 'intel', 'version': '2020b'} + +sources = ['%(version)s.tar.gz'] +source_urls = ['https://github.com/jmp75/MPI.NET/archive/'] + +dependencies = [('Mono', '6.12.0.122', '', True)] + +#patches = [ +# ('mpi.net-1.2.0-unsafe.patch', 1), +# ('configure.ac.patch') +#] + +preconfigopts = 'sh ./autogen.sh && ' + +#prebuildopts = 'cd MPI && perl ./Unsafe.pl $EBROOTIMPI/intel64/include/mpi.h ./Unsafe.cs CustomUnsafe.cs cbridge.c && cd .. && ' + +sanity_check_paths = { + 'files': ['lib/MPI.dll'], + 'dirs': ['lib'], +} + +maxparallel = 4 + +moduleclass = 'mpi' diff --git a/m/Mono/Mono-6.12.0.122.eb b/m/Mono/Mono-6.12.0.122.eb new file mode 100644 index 00000000..0f27c747 --- /dev/null +++ b/m/Mono/Mono-6.12.0.122.eb @@ -0,0 +1,25 @@ +# IT4Innovations +# LK 2021 + +name = 'Mono' +version = '6.12.0.122' + +homepage = 'http://mono-framework.com' +description = """An open source, cross-platform, implementation of C# and the CLR that is + binary local_compatible with Microsoft.NET.""" + +toolchain = SYSTEM + +source_urls = ['http://download.mono-project.com/sources/mono/'] +sources = [SOURCELOWER_TAR_XZ] + +builddependencies = [ + ('Autotools', '20180311'), + ('Bison', '3.7.6'), + ('gettext', '0.21'), + ('CMake', '3.20.1') +] + +configopts = "--with-large-heap=yes" + +moduleclass = 'lang' diff --git a/m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb b/m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb new file mode 100644 index 00000000..5630de10 --- /dev/null +++ b/m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2020 + +easyblock = 'PythonPackage' + +name = 'mpi4py' +version = '3.1.1' + +homepage = 'http://mpi4py.scipy.org/docs' +description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for + the Python programming language, allowing any Python program to exploit multiple processors.""" + +toolchain = {'name': 'gompi', 'version': '2020b'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '3.8.6'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.8/site-packages/mpi4py'], +} + +moduleclass = 'mpi' diff --git a/m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb b/m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb new file mode 100644 index 00000000..b84f2a67 --- /dev/null +++ b/m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2020 + +easyblock = 'PythonPackage' + +name = 'mpi4py' +version = '3.1.1' + +homepage = 'http://mpi4py.scipy.org/docs' +description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for + the Python programming language, allowing any Python program to exploit multiple processors.""" + +toolchain = {'name': 'intel', 'version': '2020b'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '3.8.6'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.8/site-packages/mpi4py'], +} + +moduleclass = 'mpi' diff --git a/p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb b/p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..17b5ddee --- /dev/null +++ b/p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2021 +# JK + +easyblock = 'PythonPackage' + +name = 'phono3py' +version = '2.0.0' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://atztogo.github.io/phono3py/' +description = "phono3py calculates phonon-phonon interaction and related properties using the supercell approach." + +toolchain = {'name': 'intel', 'version': '2020a'} + +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '3.8.2'), + ('phonopy', '2.11.0', versionsuffix), + ('ScaLAPACK', '2.1.0', '-gompi-2020a', True), +] + +sanity_check_paths = { + 'files': ['bin/phono3py'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'chem' diff --git a/p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb b/p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..ee6198b6 --- /dev/null +++ b/p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb @@ -0,0 +1,42 @@ +# IT4Innovations 2021 +# JK + +easyblock = 'PythonPackage' + +name = 'phonopy' +version = '2.11.0' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://atztogo.github.io/phonopy/' +description = """Phonopy is an open source package of phonon calculations based on the supercell approach.""" + +toolchain = {'name': 'intel', 'version': '2020a'} + +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '3.8.2'), + ('SciPy-bundle', '2020.03', versionsuffix), # for numpy + ('matplotlib', '3.2.1', versionsuffix), + ('PyYAML', '5.3.1', '-GCCcore-10.2.0', True), + ('h5py', '2.10.0', versionsuffix), + ('spglib-python', '1.16.0', versionsuffix), +] + +# required because we're building a Python package using Intel compilers on top of Python built with GCC +check_ldshared = True + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/phonopy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["phonopy --help"] + +sanity_pip_check = True + +# EasyBuilders to maji jako lib, ale ma to byt chem +moduleclass = 'chem' diff --git a/p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb b/p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb deleted file mode 100644 index 350505d9..00000000 --- a/p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb +++ /dev/null @@ -1,30 +0,0 @@ -# IT4Innovations 2021 -# LK - -easyblock = 'PythonPackage' - -name = 'pkgconfig' -version = '1.5.1' -versionsuffix = '-Python-3.8.6' - -homepage = 'https://github.com/matze/pkgconfig' -description = """pkgconfig is a Python module to interface with the pkg-config command line tool""" - -toolchain = {'name': 'GCCcore', 'version': '10.2.0'} - -source_urls = [PYPI_SOURCE] -sources = [SOURCE_TAR_GZ] -checksums = ['97bfe3d981bab675d5ea3ef259045d7919c93897db7d3b59d4e8593cba8d354f'] - -builddependencies = [('binutils', '2.35')] - -dependencies = [ - ('Python', '3.8.6'), - ('pkg-config', '0.29.2'), -] - -use_pip = True -download_dep_fail = True -sanity_pip_check = True - -moduleclass = 'devel'