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25 lines
836 B
Plaintext
25 lines
836 B
Plaintext
easyblock = 'Binary'
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name = 'ReSpect'
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version = '5.1.0'
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homepage = "http://www.respectprogram.org/index.html"
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description = """ReSpect is a computer simulation program enabling the prediction and understanding of molecular and material properties from advanced first-principle relativistic DFT calculations."""
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toolchain = SYSTEM
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# have to write an email to authors to get download link
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# ownership set to root:respect!!! members of the respect approved by authors
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sources = ["ReSpect_5.1.0_beta_x86_64_OMP_intel-18.3_static.tar.gz"]
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extract_sources = True
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sanity_check_paths = {
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'files': ['ReSpect-mDKS.x', 'ehmacc.x', 'mDKS-pNMR.x', 'respect', 'test/testrs.py'],
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'dirs': ['basis', 'tutorial', 'test', 'util', 'test/1c-properties', 'test/grid', 'test/MAG', 'test/method', 'test/prop1', 'test/tdscf'],
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}
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moduleclass = 'phys'
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