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new file: c/CP2K/CP2K-7.1-intel-2017c.eb new file: c/CP2K/CP2K-7.1-intel-2020a.eb new file: g/GSL/GSL-2.5-intel-2020a.eb new file: h/HTSlib/HTSlib-1.9-intel-2020a.eb new file: l/Libint/Libint-1.1.6-intel-2020a.eb new file: l/libxsmm/libxsmm-1.8.3-intel-2020a.eb modified: m/mpi4py/mpi4py-3.0.0-Py-2.7.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2020a.eb modified: p/Platypus/Platypus-20170509-Py-2.7.eb deleted: c/CP2K/CP2K-5.1.eb
37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
# IT4Innovations 2020
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name = 'Libint'
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version = '1.1.6'
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homepage = 'https://sourceforge.net/p/libint/'
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description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
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matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True}
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sources = ['release-%s.tar.gz' % '-'.join(version.split('.'))]
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source_urls = ['https://github.com/evaleev/libint/archive/']
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builddependencies = [
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('Autotools', '20180311', '', True)
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]
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preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && "
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configopts = "--enable-deriv --enable-r12"
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sanity_check_paths = {
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'files': [
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'include/lib%(x)s/lib%(x)s.h' %
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{
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'x': x} for x in [
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'deriv', 'int', 'r12']] + [
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'include/libint/hrr_header.h', 'include/libint/vrr_header.h'] + [
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'lib/lib%s.%s' %
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(x, y) for x in [
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'deriv', 'int', 'r12'] for y in [
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'a', SHLIB_EXT]], 'dirs': [], }
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moduleclass = 'chem'
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