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53 lines
1.8 KiB
Plaintext
53 lines
1.8 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'DFTB+'
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version = '19.1'
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versionsuffix = '-Py-3.7'
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homepage = 'https://www.dftb-plus.info'
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description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the
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Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been
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developed for the DFTB framework so far. Using DFTB+ you can carry out quantum mechanical simulations like with
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ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of
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magnitude in speed."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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# some tests, e.g. spinorbit, fail with more aggressive optimization
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toolchainopts = {'lowopt': True, 'optarch': False}
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source_urls = ['https://github.com/dftbplus/dftbplus/archive/']
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sources = ['%(version)s.tar.gz']
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#patches = ['DFTB+-%(version)s_test_dptools.patch']
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dependencies = [
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('Py', '3.7', '', True),
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('arpack-ng', '3.5.0'),
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('numpy', '1.18.1', '-Py-3.7', True),
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]
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skipsteps = ['configure']
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prebuildopts = "./utils/get_opt_externals dftd3 && ./utils/get_opt_externals slakos && "
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prebuildopts += "cp sys/make.x86_64-linux-intel make.arch && "
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prebuildopts += 'sed -i "s|-O2|$OPTFLAGS|g" make.arch && '
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prebuildopts += "sed -i 's|$(ROOT)/_install|%(installdir)s|' make.config && "
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buildopts = "LNOPT='-static-intel'"
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runtest = 'test'
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modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'}
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif',
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'gen2xyz', 'modes', 'waveplot', 'xyz2gen']],
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'dirs': ['lib/python3.7/site-packages']
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}
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sanity_check_commands = [('python', '-c "import dptools"')]
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moduleclass = 'phys'
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