[QuantumESPRESSO] [package list]

QuantumESPRESSO/7.2-cpeGNU-23.09 (QuantumESPRESSO-7.2-cpeGNU-23.09.eb)

Install with the EasyBuild-user module:

eb QuantumESPRESSO-7.2-cpeGNU-23.09.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider QuantumESPRESSO/7.2-cpeGNU-23.09.

EasyConfig:

# created by Luca Marsella (CSCS)
# adapted for LUMI by the LUMI User Support Team
#DOC Contains the regular tools, EPW extension and the postprocessing tools.
#DOC Built with MPI and OpenMP support, and ScaLAPACK.

easyblock = 'CMakeMake'

name =    'QuantumESPRESSO'
version = '7.2.0'

homepage = 'http://www.quantum-espresso.org/'

whatis = [
    'Description: 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': '23.09'}
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 = ['b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0']

builddependencies = [
    ('buildtools', '%(toolchain_version)s', '', True)
]

dependencies = [
    ('libxc',     '6.2.2'),
    ('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 pp"

postinstallcmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    'cd %(start_dir)s && cp License README.md %(installdir)s/share/licenses/%(name)s',
]

sanity_check_paths = {
    'files': ['bin/pw.x'],
    'dirs':  [''],
}

moduleclass = 'chem'

[QuantumESPRESSO] [package list]