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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
28 lines
716 B
Plaintext
28 lines
716 B
Plaintext
# IT4Innovations 2024
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# LK 2024
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easyblock = 'Binary'
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name = 'stda'
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version = '1.6.3'
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homepage = 'https://github.com/grimme-lab/stda'
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description = """stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT) """
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toolchain = SYSTEM
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source_urls = ['https://github.com/grimme-lab/stda/releases/download/v%(version)s/']
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sources = ['%(name)s_v%(version)s']
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checksums = ['9701f1d08e79dd560f44fbae61d126eaacd944eb8f67fca0820621b90033af80']
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install_cmd = 'mkdir %(installdir)s/bin && '
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install_cmd += 'mv %(name)s_v%(version)s %(installdir)s/bin/%(name)s '
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sanity_check_paths = {
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'files': ['bin/stda'],
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'dirs': [],
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}
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moduleclass = 'chem'
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