[QuantumESPRESSO] [package list]
QuantumESPRESSO/7.1-cpeGNU-22.08 (QuantumESPRESSO-7.1-cpeGNU-22.08.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/q/QuantumESPRESSO/QuantumESPRESSO-7.1-cpeGNU-22.08.eb. The corresponding module would be QuantumESPRESSO/7.1-cpeGNU-22.08.
# created by Luca Marsella (CSCS)
# adapted for LUMI by the LUMI User Support Team
easyblock = 'CMakeMake'
name = 'QuantumESPRESSO'
version = '7.1.0'
homepage = 'http://www.quantum-espresso.org/'
whatis = [
'Quantum ESPRESSO is an integrated suite of computer codes for ',
'electronic-structure calculations and materials modeling at the nanoscale'
]
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).
"""
docurls = [
'User guide: https://www.quantum-espresso.org/Doc/user_guide/',
]
toolchain = {'name': 'cpeGNU', 'version': '22.08'}
toolchainopts = {'openmp': True, 'opt': True, 'pic': True, 'usempi': True, 'veryloose': True}
#sources = ['https://github.com/QEF/q-e/archive/qe-%(version_major)s.%(version_minor)s.tar.gz']
sources = ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version_major)s.%(version_minor)s/q-e-qe-%(version_major)s.%(version_minor)s.tar.gz']
checksums = ['d56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6']
builddependencies = [
('buildtools', '%(toolchain_version)s', '', True)
]
dependencies = [
('libxc', '5.2.2'),
('cray-fftw', EXTERNAL_MODULE),
]
configopts = ' -DQE_ENABLE_LIBXC=1 -DQE_ENABLE_OPENMP=1 -DQE_ENABLE_SCALAPACK=1'
configopts += ' -DBLAS_LIBRARIES="-L${CRAY_LIBSCI_PREFIX_DIR}/lib -lsci_gnu_mp"'
configopts += ' -DLAPACK_LIBRARIES="-L${CRAY_LIBSCI_PREFIX_DIR}/lib -lsci_gnu_mp"'
configopts += ' -DSCALAPACK_LIBRARIES="-L${CRAY_LIBSCI_PREFIX_DIR}/lib -lsci_gnu_mp"'
configopts += ' -DFFTW3_INCLUDE_DIRS="${FFTW_INC}"'
buildopts = "all epw"
sanity_check_paths = {
'files': ['bin/pw.x'],
'dirs': [''],
}
moduleclass = 'chem'