diff --git a/a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb b/a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb new file mode 100644 index 00000000..97346c21 --- /dev/null +++ b/a/awscli/awscli-1.22.9-GCCcore-10.2.0-Python-3.8.6.eb @@ -0,0 +1,56 @@ +easyblock = 'PythonBundle' + +name = 'awscli' +version = '1.22.9' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://pypi.python.org/pypi/awscli' +description = 'Universal Command Line Environment for AWS' + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +builddependencies = [ + ('binutils', '2.35'), +] + +dependencies = [ + ('Python', '3.8.6'), + ('PyYAML', '5.3.1'), +] + +use_pip = True + +exts_list = [ + ('colorama', '0.4.3', { + 'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'], + }), + ('s3transfer', '0.5.0', { + 'checksums': ['50ed823e1dc5868ad40c8dc92072f757aa0e653a192845c94a3b676f4a62da4c'], + }), + ('rsa', '3.4.2', { + 'checksums': ['25df4e10c263fb88b5ace923dd84bf9aa7f5019687b5e55382ffcdb8bede9db5'], + }), + ('docutils', '0.15', { + 'checksums': ['54a349c622ff31c91cbec43b0b512f113b5b24daf00e2ea530bb1bd9aac14849'], + }), + ('botocore', '1.23.9', { + 'checksums': ['810e259776bdc233c60333ff9d5f4d14b48ca5adefb9198d5ac8410c1d90efc4'], + }), + ('jmespath', '0.10.0', { + 'checksums': ['b85d0567b8666149a93172712e68920734333c0ce7e89b78b3e987f71e5ed4f9'], + }), + (name, version, { + 'checksums': ['47036d6fbcde16912e67b50d56cf6ab7f64766c6d221a9bc948da199402c56d8'], + }), +] + +sanity_pip_check = True + +sanity_check_commands = ["aws help"] + +sanity_check_paths = { + 'files': ['bin/aws'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/'], +} + +moduleclass = 'tools' diff --git a/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb b/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb new file mode 100644 index 00000000..670371e0 --- /dev/null +++ b/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb @@ -0,0 +1,67 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'MakeCp' + +name = 'VASP' +version = '6.2.1' +versionsuffix = '-mkl=sequential-VASPsol' + +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-VASPsol.tar.gz'] + +prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' + +# AMD/intel cpu +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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 = -O3 -ip -march=znver2|" 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' + +buildopts = 'all ' #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/v/VTune/VTune-2021.9.0-intel-2020b.eb b/v/VTune/VTune-2021.9.0-intel-2020b.eb new file mode 100644 index 00000000..40167cbb --- /dev/null +++ b/v/VTune/VTune-2021.9.0-intel-2020b.eb @@ -0,0 +1,36 @@ +# IT4Innovations +# LK 2021 + +name = 'VTune' +version = '2021.9.0' + +homepage = 'https://software.intel.com/en-us/vtune' +description = """Intel VTune Amplifier XE is the premier performance profiler for C, C++, C#, Fortran, + Assembly and Java.""" + +toolchain = {'name': 'intel', 'version': '2020b'} + +# By downloading, you accept the Intel End User License Agreement +# (https://software.intel.com/content/www/us/en/develop/articles/end-user-license-agreement.html) +# accept_eula = True +# https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/18302/l_oneapi_vtune_p_2021.9.0.545_offline.sh +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18302/'] +sources = ['l_oneapi_vtune_p_%(version)s.545_offline.sh'] +checksums = ['ab1af3a83e13608f0bc78b102b75b9c2'] + +dependencies = [ + ('Pango', '1.47.0'), + ('X11', '20201008'), +] + +# Do necessary post-install steps to build VTune kernel modules +postinstallcmds = [ + 'mkdir %(installdir)s/modules', + 'cd %(installdir)s/vtune/%(version)s/sepdk/src/ && ' +# './build-driver --install-dir=%(installdir)s/modules --non-interactive', +# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i', +# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i', +# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i', +] + +moduleclass = 'tools'