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Merge pull request #22312 from Micket/20250214155957_new_pr_Atomsk0131
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{chem}[gfbf/2024a] Atomsk v0.13.1
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smoors authored Feb 15, 2025
2 parents 521d05b + f6aaec5 commit 92e3c5d
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31 changes: 31 additions & 0 deletions easybuild/easyconfigs/a/Atomsk/Atomsk-0.13.1-gfbf-2024a.eb
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easyblock = 'MakeCp'

name = 'Atomsk'
version = '0.13.1'

homepage = 'https://atomsk.univ-lille.fr'
description = """
Atomsk is a free, Open Source command-line program dedicated to the creation, manipulation, and conversion of data
files for atomic-scale simulations in the field of computational materials sciences
"""

toolchain = {'name': 'gfbf', 'version': '2024a'}

source_urls = ['https://github.com/pierrehirel/atomsk/archive/refs/tags/']
sources = ['Beta-%(version)s.tar.gz']
checksums = ['8a4d40e16ee88268f3d498f854ec242b932f7f6b0f4b0c1a2b4e7b4e1b02b580']

start_dir = 'src'
buildopts = 'atomsk LAPACK=$LIBLAPACK'
maxparallel = 1

files_to_copy = [
(['src/atomsk'], 'bin'),
]

sanity_check_paths = {
'files': ['bin/atomsk'],
'dirs': [],
}

moduleclass = 'chem'

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