From 1f2c7b3d95964e83b849c9cb19879d25d1238560 Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Mon, 9 Aug 2021 08:31:32 +0200 Subject: [PATCH] new file: b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb --- ...rkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb | 28 +++++++++ g/GDAL/GDAL-3.3.1-foss-2021a.eb | 60 ++++++++++++++++++ .../GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb | 60 ++++++++++++++++++ .../GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb | 58 +++++++++++++++++ j/JUBE/JUBE-2.4.1.eb | 31 +++++++++ o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb | 37 +++++++++++ o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb | 36 +++++++++++ ...I-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb | 52 +++++++++++++++ ...OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb | 51 +++++++++++++++ ...5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb | 32 ++++++++++ ...enMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb | 32 ++++++++++ .../OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb | 32 ++++++++++ .../Schrodinger_2021-3_Linux-x86_64.eb | 40 ++++++++++++ s/spirit/spirit-2.1.1-CUDA-10.2.89.eb | 36 +++++++++++ ...m_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb | 55 ++++++++++++++++ u/UCX/: | 51 +++++++++++++++ .../UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb | 49 +++++++++++++++ ...X-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb | 51 +++++++++++++++ u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb | 51 +++++++++++++++ u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb | 4 +- u/UCX/UCX-1.9.0-m4.patch | 29 +++++++++ .../VASP-6.2.1-intel-2020b-mkl=sequential.eb | 63 +++++++++++++++++++ y/Yambo/Yambo-5.0.3-intel-2020a.eb | 54 ++++++++++++++++ 23 files changed, 990 insertions(+), 2 deletions(-) create mode 100644 b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb create mode 100644 g/GDAL/GDAL-3.3.1-foss-2021a.eb create mode 100644 g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb create mode 100644 g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb create mode 100644 j/JUBE/JUBE-2.4.1.eb create mode 100644 o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb create mode 100644 o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb create mode 100644 o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb create mode 100644 o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb create mode 100644 o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb create mode 100644 o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb create mode 100644 o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb create mode 100644 s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb create mode 100644 s/spirit/spirit-2.1.1-CUDA-10.2.89.eb create mode 100644 t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb create mode 100644 u/UCX/: create mode 100644 u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb create mode 100644 u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb create mode 100644 u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb create mode 100644 u/UCX/UCX-1.9.0-m4.patch create mode 100644 v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb create mode 100644 y/Yambo/Yambo-5.0.3-intel-2020a.eb diff --git a/b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb b/b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb new file mode 100644 index 00000000..4c2b7fa2 --- /dev/null +++ b/b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2021 +# LK JK + +name = 'BerkeleyGW' +version = '3.0.1' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://www.berkeleygw.org' +description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle + properties and the optical responses of a large variety of materials from bulk periodic crystals to + nanostructures such as slabs, wires and molecules.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'usempi': True, 'openmp': True, 'precise': True} + +source_urls = ['https://berkeley.box.com/shared/static/'] +sources = [{'download_filename': 'm1dgnhiemo47lhxczrn6si71bwxoxor8.gz', 'filename': SOURCE_TAR_GZ}] + +dependencies = [ + ('ELPA', '2019.11.001'), + ('Python', '3.8.6'), + ('h5py', '2.10.0', versionsuffix), +] + +# two tests failing (Si-EPM_subspace_cplx) with the intel toolchain, a few more if on skylake +runtest = False + +moduleclass = 'phys' diff --git a/g/GDAL/GDAL-3.3.1-foss-2021a.eb b/g/GDAL/GDAL-3.3.1-foss-2021a.eb new file mode 100644 index 00000000..0f7eb64d --- /dev/null +++ b/g/GDAL/GDAL-3.3.1-foss-2021a.eb @@ -0,0 +1,60 @@ +easyblock = 'ConfigureMake' + +name = 'GDAL' +version = '3.3.1' + +homepage = 'https://www.gdal.org' +description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style + Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model + to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for + data translation and processing.""" + +toolchain = {'name': 'foss', 'version': '2021a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://download.osgeo.org/gdal/%(version)s/'] +sources = [SOURCELOWER_TAR_XZ] + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Python', '3.9.5'), + ('netCDF', '4.8.0'), + ('expat', '2.2.9'), + ('GEOS', '3.9.1'), + ('SQLite', '3.35.4'), + ('libxml2', '2.9.10'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.0.6'), + ('JasPer', '2.0.28'), + ('LibTIFF', '4.2.0'), + ('zlib', '1.2.11'), + ('cURL', '7.76.0'), + ('PCRE2', '10.36'), + ('PROJ', '8.0.1'), + ('libgeotiff', '1.6.0'), + ('SciPy-bundle', '2021.05'), + ('HDF5', '1.10.7'), + ('HDF', '4.2.15'), +] + +preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && " +configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ' +configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF' +configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO' +configopts += ' --with-png=$EBROOTLIBPNG --with-sqlite3=$EBROOTSQLITE --with-jasper=$EBROOTJASPER' +configopts += ' --with-libtiff=$EBROOTLIBTIFF --with-pcre=$EBROOTPCRE2 --with-python=$EBROOTPYTHON/bin/python' +configopts += ' --with-geotiff=$EBROOTLIBGEOTIFF --with-hdf4=$EBROOTHDF' + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include', 'lib/python%(pyshortver)s/site-packages'] +} + +sanity_check_commands = ["python -c 'import osgeo.gdal'"] + +moduleclass = 'data' diff --git a/g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb b/g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file mode 100644 index 00000000..263efa7b --- /dev/null +++ b/g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb @@ -0,0 +1,60 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'GDRCopy' +version = '2.1' +versionsuffix = '-CUDA-11.2.2' + +homepage = 'https://github.com/NVIDIA/gdrcopy' +description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology." + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} +toolchainopts = {'pic': True} + +github_account = 'NVIDIA' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] +checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea'] + +builddependencies = [ + ('binutils', '2.34'), + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Check', '0.15.2'), + ('CUDAcore', '11.2.2', '', True), +] + +# This easyconfig only installs the library and binaries of GDRCopy. Please +# keep in mind that GDRCopy also needs the following kernel modules at runtime: +# +# 1. Kernel module for GDRCopy: improves Host to GPU communication +# https://github.com/NVIDIA/gdrcopy +# RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms' +# Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0 +# +# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication +# https://github.com/Mellanox/nv_peer_memory +# RPM: 'nvidia_peer_memory' +# Requirements: Mellanox HCA with MLNX_OFED 2.1 +# +# These kernel modules are not listed as system dependencies to lower the system +# requirements to build this easyconfig, as they are not needed for the build. + +skipsteps = ['configure'] + +local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE" +prebuildopts = "PATH=$PATH:/sbin " # ensures that ldconfig is found +buildopts = "config lib exes %s" % local_envopts +installopts = local_envopts + +sanity_check_paths = { + 'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb b/g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file mode 100644 index 00000000..0cd3e45c --- /dev/null +++ b/g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb @@ -0,0 +1,58 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'GDRCopy' +version = '2.2' +versionsuffix = '-CUDA-11.2.2' + +homepage = 'https://github.com/NVIDIA/gdrcopy' +description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology." + +toolchain = {'name': 'NVHPC', 'version': '21.2'} +toolchainopts = {'pic': True} + +github_account = 'NVIDIA' +source_urls = [GITHUB_SOURCE] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Check', '0.15.2'), + ('CUDAcore', '11.2.2', '', True), +] + +# This easyconfig only installs the library and binaries of GDRCopy. Please +# keep in mind that GDRCopy also needs the following kernel modules at runtime: +# +# 1. Kernel module for GDRCopy: improves Host to GPU communication +# https://github.com/NVIDIA/gdrcopy +# RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms' +# Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0 +# +# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication +# https://github.com/Mellanox/nv_peer_memory +# RPM: 'nvidia_peer_memory' +# Requirements: Mellanox HCA with MLNX_OFED 2.1 +# +# These kernel modules are not listed as system dependencies to lower the system +# requirements to build this easyconfig, as they are not needed for the build. + +skipsteps = ['configure'] + +local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE" +prebuildopts = "PATH=$PATH:/sbin " # ensures that ldconfig is found +buildopts = "config lib exes %s" % local_envopts +installopts = local_envopts + +sanity_check_paths = { + 'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/j/JUBE/JUBE-2.4.1.eb b/j/JUBE/JUBE-2.4.1.eb new file mode 100644 index 00000000..c48c7f91 --- /dev/null +++ b/j/JUBE/JUBE-2.4.1.eb @@ -0,0 +1,31 @@ +easyblock = "VersionIndependentPythonPackage" + +name = "JUBE" +version = "2.4.1" + +homepage = "https://www.fz-juelich.de/jsc/jube" +description = """The JUBE benchmarking environment provides a script based +framework to easily create benchmark sets, run those sets on different +computer systems and evaluate the results. +""" + +toolchain = SYSTEM + +source_urls = ['https://apps.fz-juelich.de/jsc/jube/jube2/download.php?file='] +sources = [SOURCE_TAR_GZ] +checksums = ['d5d4a33fd339c7cd721a2836998605b9e492455c7bf755c64c7fd45e07be9016'] + +options = {'modulename': 'jube2'} + +sanity_check_paths = { + 'files': ['bin/jube'], + 'dirs': [], +} + +modextrapaths = { + 'JUBE_INCLUDE_PATH': 'platform/slurm' +} + +modluafooter = 'execute {cmd=\'eval "$(jube complete)"\',modeA={"load"}}' + +moduleclass = 'tools' diff --git a/o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb b/o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file mode 100644 index 00000000..10cf92db --- /dev/null +++ b/o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb @@ -0,0 +1,37 @@ +# IT4Innovations 2021 +# LK JK + +easyblock = "PackedBinary" + +name = "ORCA" +version = '5.0.0' +versionsuffix = '-OpenMPI-4.1.1' + +homepage = 'http://cec.mpg.de/forum/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = SYSTEM + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_5_0_0_linux_x86-64_openmpi411.tar.xz'] +checksums = ['36ac4019d4b491f4caaaf36b1f498c44'] # static version +# checksums = ['985c73d96e227cee0eb0db08f57d52a2'] # shared version +dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb b/o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file mode 100644 index 00000000..05c8fab6 --- /dev/null +++ b/o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2021 +# LK JK + +easyblock = "PackedBinary" + +name = "ORCA" +version = '5.0.1' +versionsuffix = '-OpenMPI-4.1.1' + +homepage = 'http://cec.mpg.de/forum/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = SYSTEM + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_5_0_1_linux_x86-64_openmpi411.tar.xz'] +checksums = ['aea3885f746f35e24485384a374c1217'] +dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file mode 100644 index 00000000..7401dda1 --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb @@ -0,0 +1,52 @@ +# IT4Innovations 2021 +# LK + +name = 'OpenMPI' +version = '4.0.5' +versionsuffix = '-CUDA-11.2.2-devel' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('binutils', '2.34'), + ('UCX', '1.9.0', versionsuffix), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', '-CUDA-11.2.2'), +] + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--with-cuda=$EBROOTCUDACORE ' +configopts += '--enable-debug ' + +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +postinstallcmds = [ + 'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf', + 'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf', +] + +libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"] + +sanity_check_paths = { + 'files': [ + "bin/%s" % + binfile for binfile in [ + "ompi_info", "opal_wrapper", "orterun"]] + [ + "lib/lib%s.%s" % + (libfile, SHLIB_EXT) for libfile in libs] + [ + "include/%s.h" % + x for x in [ + "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], } + +moduleclass = 'mpi' diff --git a/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file mode 100644 index 00000000..0a5e097c --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb @@ -0,0 +1,51 @@ +# IT4Innovations 2021 +# LK + +name = 'OpenMPI' +version = '4.0.5' +versionsuffix = '-CUDA-11.2.2' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('binutils', '2.34'), + ('UCX', '1.9.0', versionsuffix), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', versionsuffix), +] + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--with-cuda=$EBROOTCUDACORE ' + +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +postinstallcmds = [ + 'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf', + 'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf', +] + +libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"] + +sanity_check_paths = { + 'files': [ + "bin/%s" % + binfile for binfile in [ + "ompi_info", "opal_wrapper", "orterun"]] + [ + "lib/lib%s.%s" % + (libfile, SHLIB_EXT) for libfile in libs] + [ + "include/%s.h" % + x for x in [ + "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], } + +moduleclass = 'mpi' diff --git a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file mode 100644 index 00000000..6825f869 --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb @@ -0,0 +1,32 @@ +# IT4Innovations 2021 +# LK + +name = 'OpenMPI' +version = '4.0.5' +versionsuffix = '-CUDA-11.2.2-UCX-11.1.0-rc2' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'NVHPC', 'version': '21.2'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('UCX', '1.11.0-rc1', '-CUDA-11.2.2'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', '-CUDA-11.2.2'), +] + +preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && ' + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--with-cuda=$EBROOTCUDACORE ' + +moduleclass = 'mpi' diff --git a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file mode 100644 index 00000000..985162ce --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb @@ -0,0 +1,32 @@ +# IT4Innovations 2021 +# LK JK + +name = 'OpenMPI' +version = '4.0.5' +versionsuffix = '-CUDA-11.2.2-test' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'NVHPC', 'version': '21.2'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('UCX', '1.9.0', '-CUDA-11.2.2'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', '-CUDA-11.2.2'), +] + +preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && ' + +configopts = '--enable-shared --enable-mpi-thread-multiple --without-verbs ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--with-cuda=$EBROOTCUDACORE ' + +moduleclass = 'mpi' diff --git a/o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb b/o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file mode 100644 index 00000000..953739c3 --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb @@ -0,0 +1,32 @@ +# IT4Innovations 2021 +# LK + +name = 'OpenMPI' +version = '4.0.6' +versionsuffix = '-CUDA-11.2.2' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'NVHPC', 'version': '21.2'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('UCX', '1.11.0-rc1', versionsuffix), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', versionsuffix), +] + +preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && ' + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-tm=/opt/pbs ' # Enable PBS +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' +configopts += '--with-cuda=$EBROOTCUDACORE ' + +moduleclass = 'mpi' diff --git a/s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb b/s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file mode 100644 index 00000000..78fb9fc4 --- /dev/null +++ b/s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb @@ -0,0 +1,40 @@ +# IT4Innovations 2021 +# LK + +easyblock='Binary' + +name = "Schrodinger" +version = "2021-3" +versionsuffix = "_Linux-x86_64" + +homepage = 'http://www.schrodinger.com/' +description = """ Schrödinger aims to provide integrated software solutions and services + that truly meet its customers’ needs. We want to empower researchers around the world to + achieve their goals of improving human health and quality of life through advanced local_computational + techniques that transform the way chemists design local_compounds and materials. """ + +toolchain = SYSTEM + +#Schrodinger_Suites_2021-2_Linux-x86_64.tar +sources = ['%(name)s_Suites_%(version)s%(versionsuffix)s.tar'] + +# -d ... directory containing the install files +# -m ..................... manual mode (no automatically included modules) +# -b ..................... batch install +# -s ....... installation directory +# -k ............ scratch directory +# -t .... install directory for third-party modules +install_cmd = 'tar xfv Schrodinger_Suites_%(version)s%(versionsuffix)s.tar && ' +install_cmd += 'cd Schrodinger_Suites_%(version)s%(versionsuffix)s && ' +install_cmd += './INSTALL -d . -s %(installdir)s -k %(builddir)s -t %(installdir)s/thirdparty -b *' + +modextrapaths = {'SCHRODINGER': ''} + +modextravars = {'SCHROD_LICENSE_FILE': '/apps/licenses/Schrodinger/license.dat'} + +sanity_check_paths = { + 'files': ["maestro", "desmond" ], + 'dirs': ["thirdparty"] +} + +moduleclass = 'chem' diff --git a/s/spirit/spirit-2.1.1-CUDA-10.2.89.eb b/s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file mode 100644 index 00000000..b073947f --- /dev/null +++ b/s/spirit/spirit-2.1.1-CUDA-10.2.89.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2021 +# JK + +easyblock = 'CMakeMake' + +name = 'spirit' +version = '2.1.1' +versionsuffix = '-CUDA-10.2.89' + +homepage = 'https://spirit-code.github.io/' +description = """Spirit is a platform-independent framework for spin dynamics, written in C++11. It combines the traditional cluster work, using using the command-line, with modern visualisation capabilites in order to maximize scientists' productivity.""" + +toolchain = {'name':'GCC', 'version':'10.3.0'} + +source_urls = ['https://github.com/spirit-code/spirit/archive/refs/tags/'] +sources = ['%(version)s.tar.gz'] + +builddependencies = [ + ('CMake', '3.16.2', '', True) +] + +dependencies = [ + ('CUDA', '10.2.89', '', True), + ('Qt5', '5.13.1', '', True), +] + +configopts = ' -D SPIRIT_USE_CUDA=ON ' + +preinstallopts = ' mkdir -p %(installdir)s/lib/python/ && ' +preinstallopts += ' cp -r %(builddir)s/%(name)s-%(version)s/core/python/* %(installdir)s/lib/python/ && ' + +modextrapaths = { + 'PYTHONPATH': 'lib/python/', +} + +moduleclass = 'chem' diff --git a/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb b/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file mode 100644 index 00000000..32b85a33 --- /dev/null +++ b/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb @@ -0,0 +1,55 @@ +# Contribution from the Crick HPC team +# uploaded by J. Sassmannshausen +# +# Updated to version 0.6.2: Pavel Grochal (INUITS) +# Updated to version 0.6.5: Alex Domingo (VUB) +# +# IT4Innovations JK 2021 +# easyconfig taken from +# https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb +# + +easyblock = 'Tarball' + +name = 'Trim_Galore' +version = '0.6.6' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://www.bioinformatics.babraham.ac.uk/projects/trim_galore/' +description = """Trim Galore is a wrapper around Cutadapt and FastQC to +consistently apply adapter and quality trimming to FastQ files, with extra +functionality for RRBS data.""" + +toolchain = {'name': 'GCC', 'version': '10.2.0'} + +source_urls = ['https://github.com/FelixKrueger/TrimGalore/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['b8db8ffd131d9d9e7c8532a5a1f1caee656c0c58d3eafd460fee3c39b9fcab5e'] + +builddependencies = [('binutils', '2.35')] + +dependencies = [ + ('Python', '2.7.18'), + ('Java', '11', '', True), + ('pigz', '2.6'), + ('Perl', '5.32.0'), + ('FastQC', '0.11.9', '-Java-%(javaver)s', True), + ('cutadapt', '1.18', versionsuffix), +] + +postinstallcmds = [ + "chmod +x %(installdir)s/%(namelower)s", + "sed -i '1 i#!/usr/bin/env perl' %(installdir)s/%(namelower)s", + "mkdir %(installdir)s/bin && mv %(installdir)s/%(namelower)s %(installdir)s/bin/%(namelower)s", +] + +sanity_check_paths = { + 'files': ["bin/trim_galore"], + 'dirs': [], +} + +sanity_check_commands = [ + "trim_galore --help" +] + +moduleclass = 'bio' diff --git a/u/UCX/: b/u/UCX/: new file mode 100644 index 00000000..4e83de27 --- /dev/null +++ b/u/UCX/: @@ -0,0 +1,51 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.9.0' +versionsuffix= '-CUDA-11.2.2-devel' + +homepage = 'http://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'NVHPC', 'version': '21.2'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s-m4.patch'] + +builddependencies = [ + ('binutils', '2.34'), + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('numactl', '2.0.13'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', versionsuffix), +] + +configure_cmd = "contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY ' +configopts += '--enable-debug-data --without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +sanity_check_commands = ["ucx_info -d"] + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb b/u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file mode 100644 index 00000000..3e6c1853 --- /dev/null +++ b/u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb @@ -0,0 +1,49 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.11.0-rc1' +versionsuffix= '-CUDA-11.2.2' + +homepage = 'http://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'NVHPC', 'version': '21.2'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('binutils', '2.34'), + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('numactl', '2.0.13'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', versionsuffix), +] + + +configure_cmd = "./autogen.sh && contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY ' +configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file mode 100644 index 00000000..db3970c7 --- /dev/null +++ b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb @@ -0,0 +1,51 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.9.0' +versionsuffix= '-CUDA-11.2.2-devel' + +homepage = 'http://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s-m4.patch'] + +builddependencies = [ + ('binutils', '2.34'), + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('numactl', '2.0.13'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', '-CUDA-11.2.2'), +] + +configure_cmd = "contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY ' +configopts += '--enable-debug-data --without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +sanity_check_commands = ["ucx_info -d"] + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb new file mode 100644 index 00000000..07d6626b --- /dev/null +++ b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb @@ -0,0 +1,51 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.9.0' +versionsuffix= '-CUDA-11.2.2' + +homepage = 'http://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +patches = ['%(name)s-%(version)s-m4.patch'] + +builddependencies = [ + ('binutils', '2.34'), + ('Autotools', '20200321'), + ('pkg-config', '0.29.2'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('numactl', '2.0.13'), + ('CUDAcore', '11.2.2', '', True), + ('GDRCopy', '2.1', versionsuffix), +] + +configure_cmd = "contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY ' +configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +sanity_check_commands = ["ucx_info -d"] + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb b/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb index 34469061..9688a354 100644 --- a/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb +++ b/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb @@ -18,7 +18,7 @@ toolchainopts = {'pic': True} source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] sources = ['%(namelower)s-%(version)s.tar.gz'] -#patches = ['%(name)s-%(version)s.patch'] +patches = ['%(name)s-%(version)s-m4.patch'] builddependencies = [ ('binutils', '2.34'), @@ -37,7 +37,7 @@ dependencies = [ configure_cmd = "contrib/configure-release" configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY ' -configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE ' +configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE' buildopts = 'V=1' diff --git a/u/UCX/UCX-1.9.0-m4.patch b/u/UCX/UCX-1.9.0-m4.patch new file mode 100644 index 00000000..fcc803c1 --- /dev/null +++ b/u/UCX/UCX-1.9.0-m4.patch @@ -0,0 +1,29 @@ +--- config/m4/compiler.m4.orig 2021-06-24 07:28:54.839708130 +0200 ++++ config/m4/compiler.m4 2021-06-24 07:31:32.540464829 +0200 +@@ -225,6 +225,12 @@ + $5]) + ]) + ++# Suppress variable set but never used warning ++ADD_COMPILER_FLAG_IF_SUPPORTED([--diag_suppress 550], ++ [--diag_suppress 550], ++ [AC_LANG_SOURCE([[int main(){return 0;}]])], ++ [], ++ []) + + # + # ADD_COMPILER_FLAG_IF_SUPPORTED +@@ -477,6 +483,13 @@ + [AC_LANG_SOURCE([[int main(int argc, char **argv){return 0;}]])]) + + ++# Use of a const variable in a constant expression is nonstandard in C ++ADD_COMPILER_FLAG_IF_SUPPORTED([--diag_suppress 1902], ++ [--diag_suppress 1902], ++ [AC_LANG_SOURCE([[int main(){return 0;}]])], ++ [], ++ []) ++ + # + # Check if "-pedantic" flag is supported + # diff --git a/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb b/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file mode 100644 index 00000000..b93a1ccc --- /dev/null +++ b/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb @@ -0,0 +1,63 @@ +# IT4Innovations 2021 +# LK JK + +easyblock = 'MakeCp' + +name = 'VASP' +version = '6.2.1' +versionsuffix = '-mkl=sequential' + +homepage = 'http://www.vasp.at' +description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale +materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, +from first principles. + +To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs. + +Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'pic': True, 'usempi': True} + +# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on +# how to get access to the code +sources = ['%(namelower)s.%(version)s.tgz'] + +prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' + +# path to libfftw3xf_intel.a is hardcoded in makefile.include +prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && ' + +# remove mkl flag to prevent mixing dynamic libs with the static libs in +# LIBBLACS/SCALAPACK +prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && ' + +# OFLAG = -O2 -xAVX +prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O2 -ip -xHost|" makefile.include && ' + +# objects add MKLROOT +prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && ' + +prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && ' +prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && ' + +# VASP uses LIBS as a list of folders +prebuildopts += 'unset LIBS && ' + +#prebuildopts += 'exit 1' + +# BLACS and SCALAPACK paths cause mkl wrapper error during the computation +buildopts = 'std gam ncl ' #BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" ' + +parallel = 1 + +files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], + 'dirs': [] +} + +modluafooter = 'add_property("state","license")' + +moduleclass = 'phys' diff --git a/y/Yambo/Yambo-5.0.3-intel-2020a.eb b/y/Yambo/Yambo-5.0.3-intel-2020a.eb new file mode 100644 index 00000000..844abfa3 --- /dev/null +++ b/y/Yambo/Yambo-5.0.3-intel-2020a.eb @@ -0,0 +1,54 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'MakeCp' + +name = 'Yambo' +version = '5.0.3' + +homepage = 'http://www.yambo-code.org' +description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. + Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/yambo-code/yambo/archive'] +sources = ["%(version)s.tar.gz"] + +dependencies = [ + ('netCDF-Fortran', '4.5.2'), + ('libxc', '2.2.3'), + ('IOTK', '1.2.2'), +] + +#with_configure = True + +#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" ' +#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" ' +#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" ' +#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" ' +#configopts += '--with-hdf5-path=$EBROOTHDF5 ' +#configopts += '--with-libxc-path=$EBROOTLIBXC ' +#configopts += '--enable-iotk ' +#onfigopts += '--with-iotk-path=$EBROOTIOTK ' +#configopts += '--enable-dp --enable-memory-profile --disable-open-mp ' + +prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && ' + +buildopts = 'all' + +parallel = 1 + +files_to_copy = [ + (['bin/*'], 'bin'), + (['lib/*.a'], 'lib'), + (['include/*'], 'include'), +] + +sanity_check_paths = { + 'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']], + 'dirs': [] +} + +moduleclass = 'phys'