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QuantumESPRESSO/7.1-cpeGNU-22.06 (QuantumESPRESSO-7.1-cpeGNU-22.06.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/q/QuantumESPRESSO/QuantumESPRESSO-7.1-cpeGNU-22.06.eb. The corresponding module would be QuantumESPRESSO/7.1-cpeGNU-22.06.

# 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': '22.06'}
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'

[QuantumESPRESSO] [package list]