Commit 501c646d authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: e/ELPA/ELPA-2018.11.001-intel-2017c.eb

	new file:   l/libxc/libxc-4.3.4-intel-2017c.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb
parent 0c8efbe4
Pipeline #8215 passed with stage
in 14 seconds
# IT4Innovations 2019
name = 'ELPA'
version = '2018.11.001'
homepage = 'http://elpa.rzg.mpg.de'
description = """Eigenvalue SoLvers for Petaflop-Applications ."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16']
builddependencies = [
('Autotools', '20180311', '', True),
]
moduleclass = 'math'
# IT4Innovations 2019
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': '2017c'}
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
sources = [SOURCE_TAR_GZ]
patches = ['libxc-%(version)s_rename-F03.patch']
checksums = [
'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337', # libxc-4.3.4.tar.gz
'e494be3ca2026998f2dd7c6b03a4e662f204fd3d963271e588f9f0d5739e76b5', # libxc-4.3.4_rename-F03.patch
]
builddependencies = [
('CMake', '3.14.1', '', True),
('Perl', '5.28.1', '', ('GCC', '6.3.0-2.27')),
]
separate_build_dir = True
# rename *.F03 source file since Intel Fortran 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 && "
common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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 2019
name = 'QuantumESPRESSO'
version = '6.4.1'
homepage = 'https://www.quantum-espresso.org'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
"""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'usempi': True, 'openmp': True}
source_urls = [
'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
'https://github.com/wannier-developers/wannier90/archive/'
]
sources = [
'qe-%(version)s_release_pack.tgz',
{'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'},
]
patches = [('backports-%(version)s.diff', 'qe-%(version)s')]
checksums = [
'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a', # qe-6.4.1_release_pack.tgz
'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b', # wannier90-3.0.0.tar.gz
'f49c9c9300f25364275e6f38f39125769c2ff7d384bd1cf12e75c6d1ea88c554', # backports-6.4.1.diff
]
dependencies = [
('HDF5', '1.10.5'),
('ELPA', '2018.11.001'),
('libxc', '4.3.4'),
]
# The third party packages should be installed separately and added as
# dependencies. The exception is w90, which is force built
buildopts = 'all gwl xspectra couple epw w90'
# parallel build tends to fail
parallel = 1
moduleclass = 'chem'
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