Wannier90/3.1.0-cpeGNU-22.06 (Wannier90-3.1.0-cpeGNU-22.06.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/w/Wannier90/Wannier90-3.1.0-cpeGNU-22.06.eb. The corresponding module would be Wannier90/3.1.0-cpeGNU-22.06.
# adapted for LUMI by Orian Louant
easyblock = 'MakeCp'
name = 'Wannier90'
version = '3.1.0'
homepage = 'http://www.wannier.org'
whatis = [
'Description: Wannier90 is a code for generating maximally-localized Wannier functions'
]
description = """
Wannier90 is an open-source code (released under GPLv2) for generating
maximally-localized Wannier functions and using them to compute advanced
electronic properties of materials with high efficiency and accuracy.
Many electronic structure codes have an interface to Wannier90, including
Quantum ESPRESSO, Abinit, VASP, Siesta, Wien2k, Fleur, OpenMX and GPAW; and
there are several post-processing codes that are able to use the output of
Wannier90 for further analysis and calculation.
In all publications resulting from your use of Wannier90, please cite:
[ref] "Wannier90 as a community code: new features and applications",
G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020)
This module was build with with MPI support.
"""
docurls = [
'User guide and tutorial: http://www.wannier.org/support/'
]
toolchain = {'name': 'cpeGNU', 'version': '22.06'}
toolchainopts = {'usempi': True, 'gfortran9-compat': True}
github_account = 'wannier-developers'
source_urls = [GITHUB_LOWER_SOURCE]
sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
patches = ['Wannier90_3x_ignore_makeinc.patch']
checksums = [
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
'561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch
]
builddependencies = [
('buildtools', '%(toolchain_version)s', '', True)
]
buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
buildopts += 'COMMS=mpi'
files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
sanity_check_paths = {
'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
'dirs': []
}
moduleclass = 'chem'