mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
28d1706c8a
new file: g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb new file: h/HDF5/HDF5-1.13.1-gompi-2022a.eb new file: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb new file: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb
40 lines
1.2 KiB
Plaintext
40 lines
1.2 KiB
Plaintext
# IT4Innovations 2022
|
|
# JK
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'Wannier90'
|
|
version = '3.1.0'
|
|
versionsuffix = '-serial'
|
|
|
|
homepage = 'http://www.wannier.org'
|
|
description = """A tool for obtaining maximally-localised Wannier functions"""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2022a'}
|
|
toolchainopts = {'usempi': 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
|
|
]
|
|
|
|
buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
|
|
buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
|
|
|
|
# compile serial version for use with VASP per
|
|
# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
|
#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'
|