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37 lines
822 B
Plaintext
37 lines
822 B
Plaintext
easyblock = 'ConfigureMake'
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name = 'MRCC'
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version = '2023.08'
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homepage = 'https://www.mrcc.hu/'
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description = """MRCC is a software package for ab initio calculations of molecular electronic structure."""
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toolchain = {'name': 'intel', 'version': '2021b'}
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source_urls = ['https://www.mrcc.hu/downloads/']
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sources = ['mrcc-2023-08.tar.gz']
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dependencies = []
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sanity_check_paths = {
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'files': ['bin/mrcc', 'README.md'],
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'dirs': ['lib', 'include'],
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}
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moduleclass = 'chem'
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sanity_check_commands = [
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'bin/mrcc --version',
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'bin/mrcc <inputfile>'
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]
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docurls = [
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'https://www.mrcc.hu/index.php/getting-started/installation'
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]
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prebuildopts = 'export LICENSE_SERVER=<your-license-server> && '
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postinstallcmds = [
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'echo "MRCC installed successfully. Please ensure you have the appropriate license."'
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]
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