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Fix the version suffix.
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schiotz committed Jun 12, 2024
1 parent 78ff10b commit 4ffa00a
Showing 1 changed file with 52 additions and 0 deletions.
52 changes: 52 additions & 0 deletions easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2023a-ASE-3.23.0.eb
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easyblock = "PythonPackage"

name = 'GPAW'
version = '24.6.0'
_aseversion = '3.23.0'
versionsuffix = '-ASE-' + _aseversion

homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
atom-centered basis-functions."""

toolchain = {'name': 'foss', 'version': '2023a'}
toolchainopts = {'usempi': True, 'openmp': False}

source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = [
('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
]
checksums = [
{'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
]

dependencies = [
('Python', '3.11.3'),
('Python-bundle-PyPI', '2023.06'),
('SciPy-bundle', '2023.07'),
('ASE', _aseversion),
('libxc', '6.2.2'),
('libvdwxc', '0.4.0'),
('ELPA', '2023.05.001'),
('PyYAML', '6.0'),
('GPAW-setups', '24.1.0', '', SYSTEM),
]

prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'
preinstallopts = prebuildopts

download_dep_fail = True
use_pip = True
sanity_pip_check = True

sanity_check_paths = {
'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
'-runscript', '-setup', '-upfplot']],
'dirs': ['lib/python%(pyshortver)s/site-packages']
}

moduleclass = 'chem'

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