Commit 752e3c01 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: a/Anaconda3/Anaconda3-2019.10.eb

	new file:   c/CMake/CMake-3.16.2.eb
	modified:   c/CUDA/CUDA-10.1.243.eb
	modified:   c/CUDA/CUDA-10.2.89.eb
	modified:   c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb
	new file:   c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb
	new file:   e/ELPA/ELPA-2019.11.001-intel-2019a.eb
	new file:   f/FFTW/FFTW-3.3.8-intel-2019a.eb
	new file:   f/FFTW/FFTW-3.3.8.eb
	new file:   g/gnuplot/gnuplot-5.2.8.eb
	new file:   h/h5py/h5py-2.9.0-Py-3.7.eb
	new file:   j/Java/Java-1.8.0_221.eb
	new file:   l/libgcrypt/libgcrypt-1.8.4.eb
	new file:   l/libgpg-error/libgpg-error-1.36.eb
	new file:   l/libxc/libxc-4.3.4-intel-2019a.eb
	new file:   l/libyaml/libyaml-0.2.2.eb
	new file:   l/lxml/lxml-4.3.0-Py-3.7.eb
	new file:   m/matplotlib/matplotlib-3.1.0-Py-3.7.eb
	new file:   m/mkl/mkl-2019.5.281.eb
	new file:   n/numpy/numpy-1.18.1-Py-3.6.eb
	modified:   o/Octave/Octave-5.1.0-intel-2017c.eb
	new file:   o/Octave/Octave-5.1.0-intel-2019a.eb
	modified:   p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb
	new file:   p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb
	new file:   p/PyYAML/PyYAML-5.1.2-Py-3.6.eb
	new file:   p/phono3py/phono3py-1.18.2-Py-3.6.eb
	new file:   p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
parent c8e5ab25
Pipeline #10288 passed with stage
in 20 seconds
# IT4Innovations 2020
easyblock = 'EB_Anaconda'
name = 'Anaconda3'
version = '2019.10'
homepage = 'https://www.continuum.io/anaconda-overview'
description = """Built to local_complement the rich, open source Python community,
the Anaconda platform provides an enterprise-ready data analytics platform
that empowers local_companies to adopt a modern open data science analytics architecture.
"""
toolchain = SYSTEM
source_urls = ['https://repo.continuum.io/archive/']
sources = ['%(name)s-%(version)s-Linux-x86_64.sh']
moduleclass = 'lang'
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'CMake'
version = '3.16.2'
homepage = 'http://www.cmake.org'
description = """CMake, the cross-platform, open-source build system.
CMake is a family of tools designed to build, test and package software."""
toolchain = SYSTEM
source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s']
sources = [SOURCELOWER_TAR_GZ]
configopts = '-- -DCMAKE_USE_OPENSSL=1'
dependencies = [
('ncurses', '6.1'),
]
osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
sanity_check_paths = {
'files': ["bin/%s" % x for x in ['cmake', 'cpack', 'ctest']],
'dirs': [],
}
moduleclass = 'devel'
......@@ -14,6 +14,10 @@ source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_maj
sources = ['%(namelower)s_%(version)s_418.87.00_linux.run']
checksums = ['e7c22dc21278eb1b82f34a60ad7640b41ad3943d929bebda3008b72536855d31']
dependencies = [
('Java', '1.8.0_221'),
]
postinstallcmds = ['rm -f /tmp/cuda-installer.log']
modluafooter = 'add_property("arch","gpu")'
......
......@@ -13,6 +13,10 @@ toolchain = SYSTEM
source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_major_minor)s/Prod/local_installers/']
sources = ['%(namelower)s_%(version)s_440.33.01_linux.run']
dependencies = [
('Java', '1.8.0_221'),
]
postinstallcmds = ['rm -f /tmp/cuda-installer.log']
modluafooter = 'add_property("arch","gpu")'
......
......@@ -15,7 +15,7 @@ source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
sources = ['v%(version)s.tar.gz']
builddependencies = [
('CMake', '3.14.1', '', True)
('CMake', '3.16.2', '', True)
]
dependencies = [
......
# IT4Innovations 2020
easyblock = 'CMakeMake'
name = 'CheMPS2'
version = '1.8.9'
homepage = 'https://github.com/SebWouters/CheMPS2'
description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
toolchain = {'name': 'intel', 'version': '2019a'}
source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
sources = ['v%(version)s.tar.gz']
builddependencies = [
('CMake', '3.16.2', '', True)
]
dependencies = [
('HDF5', '1.10.5')
]
pretestopts = 'export OMP_NUM_THREADS=1 && '
#runtest = 'test'
separate_build_dir = True
sanity_check_paths = {
'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
'dirs': ['include/chemps2']
}
moduleclass = 'chem'
# IT4Innovations 2020
name = 'ELPA'
version = '2019.11.001'
homepage = 'http://elpa.rzg.mpg.de'
description = """Eigenvalue SoLvers for Petaflop-Applications ."""
toolchain = {'name': 'intel', 'version': '2019a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
preconfigopts = "export FC='mpiifort' && "
preconfigopts += "export CC='mpicc' && "
preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
configopts = '--enable-option-checking=fatal'
builddependencies = [
('Autotools', '20180311', '', True),
]
moduleclass = 'math'
# IT4Innovations 2020
name = 'FFTW'
version = '3.3.8'
homepage = 'http://www.fftw.org'
description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
toolchain = {'name': 'intel', 'version': '2019a'}
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = [SOURCELOWER_TAR_GZ]
# no quad precision, requires GCC v4.6 or higher
# see also
# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
with_quad_prec = False
# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
use_fma4 = False
preconfigopts = "export FC='mpiifort' && "
preconfigopts += "export CC='mpicc' && "
preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
preconfigopts += "export F77='mpiifort' && "
preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
runtest = 'check'
moduleclass = 'numlib'
# IT4Innovations 2020
name = 'FFTW'
version = '3.3.8'
homepage = 'http://www.fftw.org'
description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
toolchain = SYSTEM
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = [SOURCELOWER_TAR_GZ]
# no quad precision, requires GCC v4.6 or higher
# see also
# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
with_quad_prec = False
# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
use_fma4 = False
runtest = 'check'
moduleclass = 'numlib'
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'gnuplot'
version = '5.2.8'
homepage = 'http://gnuplot.sourceforge.net/'
description = """Portable interactive, function plotting utility"""
toolchain = SYSTEM
sources = [SOURCE_TAR_GZ]
source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')]
#dependencies = [
# ('cairo', '1.14.12'),
# ('libjpeg-turbo', '1.5.3'),
# ('libpng', '1.6.34'),
# ('libgd', '2.2.5'),
# ('Pango', '1.42.1'),
# ('libcerf', '1.5'),
# ('Qt', '4.8.7'),
# ('LibTIFF', '4.0.7'),
#]
#configopts = '--with-qt=qt4 '
sanity_check_paths = {
'files': ['bin/gnuplot'],
'dirs': []
}
moduleclass = 'vis'
# IT4Innovations 2019
easyblock = 'PythonPackage'
name = 'h5py'
version = '2.9.0'
homepage = 'https://github.com/jupyter/testpath'
description = """Test utilities for code working with files and commands"""
toolchain = {'name': 'Py', 'version': '3.7'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('HDF5', '1.10.5', ('intel', '2019a')),
('numpy', '1.16.3'),
('mpi4py', '3.0.1'), # required for MPI support
('six', '1.11.0'),
]
sanity_check_paths = {'files': [], 'dirs': [
'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg'], }
moduleclass = 'python'
name = 'Java'
version = "1.8.0_221"
homepage = 'http://java.com/'
description = """Java Platform, Standard Edition (Java SE) lets you develop and deploy
Java applications on desktops and servers."""
toolchain = SYSTEM
# download the tar.gz directly from
# http://www.oracle.com/technetwork/java/javase/downloads/index.html
(vp, vs) = version.split('_')
altver = '%su%s' % (vp.split('.')[1], vs)
sources = ['jdk-%s-linux-x64.tar.gz' % altver]
moduleclass = 'lang'
# IT4Innovations 2019
easyblock = 'ConfigureMake'
name = 'libgcrypt'
version = '1.8.4'
homepage = 'https://gnupg.org/related_software/libgcrypt/index.html'
description = """Libgpg-error is a small library that defines common error values for all GnuPG components."""
toolchain = SYSTEM
source_urls = ['https://gnupg.org/ftp/gcrypt/%(name)s/']
sources = [SOURCE_TAR_BZ2]
checksums = ['f638143a0672628fde0cad745e9b14deb85dffb175709cacc1f4fe24b93f2227']
dependencies = [('libgpg-error', '1.36')]
sanity_check_paths = {
'files': ['bin/libgcrypt-config', 'include/gcrypt.h', 'lib/libgcrypt.%s' % SHLIB_EXT],
'dirs': ['share']
}
moduleclass = 'system'
# IT4Innovations 2019
easyblock = 'ConfigureMake'
name = 'libgpg-error'
version = '1.36'
homepage = 'https://gnupg.org/related_software/libgpg-error/index.html'
description = """Libgpg-error is a small library that defines common error values for all GnuPG components."""
toolchain = SYSTEM
source_urls = ['https://gnupg.org/ftp/gcrypt/%(name)s/']
sources = [SOURCE_TAR_BZ2]
checksums = ['babd98437208c163175c29453f8681094bcaf92968a15cafb1a276076b33c97c']
sanity_check_paths = {
'files': ['bin/gpg-error-config', 'include/gpg-error.h', 'lib/libgpg-error.%s' % SHLIB_EXT],
'dirs': ['share']
}
moduleclass = 'system'
# IT4Innovations 2020
easyblock = 'CMakeMake'
name = 'libxc'
version = '4.3.4'
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel', 'version': '2019a'}
source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
sources = ['libxc-4.3.4.tar.gz']
patches = ['libxc-%(version)s_rename-F03.patch']
builddependencies = [
('CMake', '3.16.2', '', True),
('Perl', '5.30.0', '', ('GCCcore', '8.3.0')),
]
separate_build_dir = True
# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
parallel = 1
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info', 'bin/xc-threshold'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'libyaml'
version = '0.2.2'
homepage = 'http://pyyaml.org/wiki/LibYAML'
description = """LibYAML is a YAML 1.1 parser and emitter written in C."""
toolchain = SYSTEM
sources = ['yaml-%(version)s.tar.gz']
source_urls = ['http://pyyaml.org/download/libyaml/']
sanity_check_paths = {
'files': ["include/yaml.h", "lib/libyaml.a", "lib/libyaml.%s" % SHLIB_EXT],
'dirs': ["lib/pkgconfig"]
}
moduleclass = 'lib'
# IT4Innovations 2020
easyblock = "PythonPackage"
name = 'lxml'
version = '4.3.0'
homepage = 'http://lxml.de/'
description = """The lxml XML toolkit is a Pythonic binding for the C libraries libxml2 and libxslt."""
toolchain = {'name': 'Py', 'version': '3.7'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('libxml2', '2.9.9', '', True),
('libxslt', '1.1.33', '', True),
]
sanity_check_paths = {'files': [], 'dirs': [
('lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg')]}
moduleclass = 'python'
# IT4Innovations 2020
easyblock = "PythonPackage"
name = 'matplotlib'
version = '3.1.0'
homepage = 'http://matplotlib.org'
description = """Matplotlib is a python 2D plotting library which produces publication quality figures in a variety of
hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python
and ipython shell, web application servers, and six graphical user interface toolkits."""
toolchain = {'name': 'Py', 'version': '3.7'}
source_urls = ['https://github.com/matplotlib/matplotlib/archive/']
sources = ['v%(version)s.tar.gz']
dependencies = [
('freetype', '2.9.1', '-libpng-1.6.34', True),
('libpng', '1.6.34', '', True),
('python-dateutil', '2.6.1'),
('numpy', '1.16.3'),
('pyparsing', '2.2.0'),
('six', '1.11.0'),
]
sanity_check_paths = {'files': [], 'dirs': [
'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg/%(name)s'], }
moduleclass = 'python'
# IT4Innovations 2019
name = 'mkl'
version = '2019.5.281'
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 = SYSTEM
sources = ['l_mkl_%(version)s.tgz']
dontcreateinstalldir = 'True'
interfaces = False
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/',
]
modextravars = {
'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
}
moduleclass = 'numlib'
# IT4Innovations 2020
easyblock = 'PythonPackage'
name = 'numpy'
version = '1.18.1'
homepage = 'http://www.numpy.org'
description = """NumPy is the fundamental package needed for scientific local_computing with Python."""
toolchain = {'name': 'Py', 'version': '3.7'}
source_urls = ['https://github.com/numpy/numpy/releases/download/v%(version)s']
sources = [SOURCE_TAR_GZ]
local_patch = [
'numpy-1.8.1-mkl.local_patch',
'numpy-1.11.0-sse42.local_patch'
]
dependencies = [
('mkl', '2019.5.281', '', True),
]
sanity_check_paths = {'files': [], 'dirs': [
'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg/numpy'], }
sanity_check_commands = [
('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
moduleclass = 'python'
# IT4Innovations 2019
# IT4Innovations 2019,2020
easyblock = 'ConfigureMake'
......@@ -14,34 +14,34 @@ toolchain = {'name': 'intel', 'version': '2017c'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = ['%(name)s-%(version)s_intel.patch']
#patches = ['%(name)s-%(version)s_intel.patch']
builddependencies = [
('Bison', '3.3.2', '', True),
('flex', '2.6.4', '', True),
('Autotools', '20180311', '', True),
('libtool', '2.4.6', '', True),
('gperf', '3.0.4'),
# ('gperf', '3.0.4'),
]
dependencies = [
('PCRE', '8.40', '', True),
('ncurses', '6.1', '', True),
('libreadline', '7.0', '', True),
('arpack-ng', '3.5.0'),
# ('arpack-ng', '3.5.0'),
('cURL', '7.65.3', '', True),
('FLTK', '1.3.4', '', True),
('zlib', '1.2.11', '', True),
('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')),
('HDF5', '1.8.18', '-serial'),
('FFTW', '3.3.6'),
# ('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')),
('HDF5', '1.10.5'),
('FFTW', '3.3.8'),
]
configopts = 'MOC=$EBROOTQT5/bin/moc '
configopts += 'UIC=$EBROOTQT5/bin/uic '
configopts += 'RCC=$EBROOTQT5/bin/rcc '
configopts += 'LRELEASE=$EBROOTQT5/bin/lrelease '
configopts += '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" --disable-docs '
#configopts = 'MOC=$EBROOTQT5/bin/moc '
#configopts += 'UIC=$EBROOTQT5/bin/uic '
#configopts += 'RCC=$EBROOTQT5/bin/rcc '
#configopts += 'LRELEASE=$EBROOTQT5/bin/lrelease '
configopts = '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" --disable-docs '
configopts += '--without-opengl --without-qhull '
# correct for both GCC and Intel local_compilers
configopts += '--enable-fortran-calling-convention=gfortran'
......
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'Octave'
version = '5.1.0'
versionsuffix = '-without-X11'
homepage = 'http://www.gnu.org/software/octave/'
description = """GNU Octave is a high-level interpreted language, primarily intended for numerical local_computations."""
toolchain = {'name': 'intel', 'version': '2019a'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('PCRE', '8.40', '', True),
('ncurses', '6.1', '', True),
('libreadline', '7.0', '', True),
('cURL', '7.65.3', '', True),
('zlib', '1.2.11', '', True),
('HDF5', '1.10.5'),
('FFTW', '3.3.8'),
('gnuplot', '5.2.8', '', True),
]
configopts = '--disable-docs --without-opengl --without-qhull '
configopts += '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" '
configopts += '--enable-fortran-calling-convention=gfortran'
sanity_check_paths = {
'files': ['bin/octave'],
'dirs': []
}
sanity_check_commands = [('octave', '--eval "1+2"')]
moduleclass = 'math'
......@@ -32,7 +32,7 @@ dependencies = [
]
builddependencies = [
('CMake', '3.14.1', '' ,True),
('CMake', '3.16.2', '' ,True),
# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
# ('Perl', '5.28.0'),
]
......
# IT4Innovations 2020
easyblock = 'EB_PSI'
name = 'PSI4'
version = '1.2.1'
versionsuffix = '-Py-2.7'
homepage = 'http://www.psicode.org/'
description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
local_computations with more than 2500 basis functions running serially or in parallel."""
toolchain = {'name': 'intel', 'version': '2019a'}
toolchainopts = {'usempi': True}
source_urls = ['https://github.com/psi4/psi4/archive']
sources = ['v%(version)s.tar.gz']
patches = ['PSI4-1.2.1_fix_cmake_release.patch']
dependencies = [
('Py', '2.7', '', True),
('numpy', '1.16.3', '-Py-2.7', True),
('CheMPS2', '1.8.9'),
('pytest', '4.4.0', '-Py-2.7', True),
('networkx', '2.2', '-Py-2.7', True),
('deepdiff', '3.3.0', '-Py-2.7', True),
]
builddependencies = [
('CMake', '3.16.2', '' ,True),
# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
# ('Perl', '5.28.0'),
]
configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
# Install python mudule to the standard location instead of lib
configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages '
# Add bundled (downloaded) packages
# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
# runtest uses ctest, and some of the thests have to be manually local_compared
# to the reference output (those tests are marked failed)
# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
# runtest = '-L smoke'
runtest = False
modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'}
moduleclass = 'chem'
# IT4Innovations 2019
easyblock = 'PythonPackage'
name = 'PyYAML'
version = '5.1.2'
homepage = "https://github.com/yaml/pyyaml"
description = """PyYAML is a YAML parser and emitter for the Python programming language."""
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('libyaml', '0.2.2', '', True),
]
use_pip = True
download_dep_fail = True
options = {'modulename': 'yaml'}
sanity_check_paths = {
'files': [],
'dirs': ['lib/python3.6/site-packages'],
}
moduleclass = 'lib'
# IT4Innovations 2020
easyblock = "Conda"
name = 'phono3py'
version = '1.18.2'
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
description = """This software calculates phonon-phonon interaction related properties"""
toolchain = {'name': 'Py', 'version': '3.6'}
requirements = "%(name)s=%(version)s"
channels = ['atztogo ']
builddependencies = [
('Anaconda3', '2019.10', '', True),
]
dependencies = [
('phonopy', '2.4.2'),
('intel', '2019a', '', True),
]
moduleclass = 'phys'
# IT4Innovations 2020
easyblock = 'PythonPackage'
name = 'phonopy'
version = '2.4.2'
homepage = 'http://atztogo.github.io/phonopy/'
description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('intel', '2019a', '', True),
('matplotlib', '3.1.0', '-Py-3.6', True),
('wheel', '0.33.4', '-Py-3.6', True),