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dde97d4fde
new file: g/GROMACS/GROMACS-2024-foss-2022a-CUDA-12.0.0-v2.eb new file: h/HyperQueue/HyperQueue-0.18.0.eb new file: s/stda/stda-1.6.3.eb new file: x/xtb4stda/xtb4stda-1.0.eb
31 lines
694 B
Plaintext
31 lines
694 B
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'Binary'
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name = 'xtb4stda'
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version = '1.0'
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homepage = 'https://github.com/grimme-lab/xtb4stda'
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description = """Program to calculate the ground state with sTDA-xTB to be used in further stda calculations"""
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toolchain = SYSTEM
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source_urls = ['https://github.com/grimme-lab/stda/releases/download/v1.6.3/']
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sources = ['%(name)s']
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checksums = ['aa5ba03321607dccc0bd01196876a16c5825100672c0acc0ac06631eb40b7d8e']
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dependencies = [
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('stda', '1.6.3')
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]
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install_cmd = 'mkdir %(installdir)s/bin && '
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install_cmd += 'mv %(name)s %(installdir)s/bin/%(name)s '
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sanity_check_paths = {
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'files': ['bin/xtb4stda'],
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'dirs': [],
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}
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moduleclass = 'chem'
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