Commit 7c23b78a authored by Josef Hrabal's avatar Josef Hrabal

new file: c/ChronusQ/ChronusQ-20180802-foss-2017a.eb

	new file:   s/Singularity/Singularity-2.6.0.eb
parent 6b9c21cd
Pipeline #5049 passed with stage
in 16 seconds
# IT4Innovations 2018
easyblock = 'CMakeMake'
name = 'ChronusQ'
version = '20180802'
homepage = 'https://github.com/liresearchgroup/chronusq_public'
description = """ChronusQ is a high-performance computational chemistry software package
with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'usempi': True}
source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
dependencies = [
('HDF5', '1.10.1'),
('Boost', '1.66.0', '-Py-2.7'),
('Eigen', '3.3.3', '', True),
('mkl', '2017.4.239', '', True),
]
builddependencies = [
('CMake', '3.9.0', '', True),
]
maxparallel = 1
prebuildopts = 'bin/buildlibint 28 && '
configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += "-DBOOST_ROOT=$EBROOTBOOST "
configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
configopts += "-DOPENBLAS_TARGET=HASWELL "
#configopts += "-DCQ_ENABLE_MPI=ON "
sanity_check_paths = {
'files': [],
'dirs': ['bin']
}
moduleclass = 'chem'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'Singularity'
version = '2.6.0'
homepage = 'http://singularity.lbl.gov/'
description = """Singularity is a container platform focused on supporting \"Mobility of Compute\""""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = [
'https://github.com/singularityware/singularity/releases/download/%(version)s']
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('squashfs-tools', '4.3'),
('libarchive', '3.3.2'),
]
configopts = "--with-mksquashfs=$EBROOTSQUASHFSMINTOOLS/bin/mksquashfs "
builddependencies = [('Autotools', '20150215')]
preconfigopts = './autogen.sh && '
# modluafooter = 'add_property("state","experimental")'
moduleclass = 'tools'
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