Accepting request 828812 from home:cjunghans:branches:science

Initial import OBS-URL: https://build.opensuse.org/request/show/828812 OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=1
2020-08-23 17:32:03 +00:00
commit 63fa70f447
5 changed files with 149 additions and 0 deletions
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+-------------------------------------------------------------------
+Sun Aug 23 16:47:41 UTC 2020 - Christoph Junghans <junghans@votca.org>
+
+- Initial import
+
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+#
+# spec file for package libint
+#
+# Copyright (c) 2020 SUSE LLC
+#
+# All modifications and additions to the file contributed by third parties
+# remain the property of their copyright owners, unless otherwise agreed
+# upon. The license for this file, and modifications and additions to the
+# file, is the same license as for the pristine package itself (unless the
+# license for the pristine package is not an Open Source License, in which
+# case the license is the MIT License). An "Open Source License" is a
+# license that conforms to the Open Source Definition (Version 1.9)
+# published by the Open Source Initiative.
+
+# Please submit bugfixes or comments via https://bugs.opensuse.org/
+#
+
+
+Name:           libint
+Version:        2.6.0
+Release:        0
+%define         sover 2
+Summary:        High-performance library for computing Gaussian integrals in quantum mechanics
+License:        GPL-3.0-only
+Group:          Productivity/Scientific/Chemistry
+URL:            https://evaleev.github.io/libint/
+Source0:        https://github.com/evaleev/libint/archive/v%{version}.tar.gz#/%{name}-%{version}.tar.gz
+
+BuildRequires:  autoconf
+BuildRequires:  automake
+BuildRequires:  boost-devel
+BuildRequires:  eigen3-devel
+BuildRequires:  gcc-c++
+BuildRequires:  gmp-devel
+
+%description
+LIBINT computes the Coulomb and exchange integrals, which in electronic
+structure theory are called electron repulsion integrals (ERIs). This is by
+far the most common type of integrals in molecular structure theory.
+ 
+LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
+Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
+computer implementation of such methods by implementing an optimizing compiler
+to generate automatically highly-specialized code that runs well on
+super-scalar architectures.
+
+%package -n libint2-%sover
+Summary:        Main libint library v2
+Group:          System/Libraries
+
+%description -n libint2-%sover
+LIBINT computes the Coulomb and exchange integrals, which in electronic
+structure theory are called electron repulsion integrals (ERIs). This is by
+far the most common type of integrals in molecular structure theory.
+ 
+LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
+Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
+computer implementation of such methods by implementing an optimizing compiler
+to generate automatically highly-specialized code that runs well on
+super-scalar architectures.
+
+This package contains the library of the libint package.
+
+%package devel
+Summary:        Development headers and libraries for votca-tools
+Group:          Development/Libraries/C and C++
+Requires:       %{name} = %{version}
+Requires:       eigen3-devel
+Requires:       libint2-%sover = %{version}
+
+%description devel
+LIBINT computes the Coulomb and exchange integrals, which in electronic
+structure theory are called electron repulsion integrals (ERIs). This is by
+far the most common type of integrals in molecular structure theory.
+ 
+LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
+Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
+computer implementation of such methods by implementing an optimizing compiler
+to generate automatically highly-specialized code that runs well on
+super-scalar architectures.
+
+This package contains development headers and libraries for libint.
+
+%prep
+%setup -q
+./autogen.sh
+
+%build
+%{configure} --enable-shared --disable-static \
+ --with-incdirs="-I%{_includedir}/eigen3"
+%make_build
+
+%install
+%make_install
+find %{buildroot} -name *.la -delete
+# Make sure libraries are executable (otherwise they are not stripped)
+find %{buildroot} -name *.so.*.* -exec chmod 755 {} \;
+# Get rid of the basis set files that ship with libint
+find %{buildroot}%{_datadir}/libint -name \*.g94 -delete
+
+%post -n libint2-%sover -p /sbin/ldconfig
+%postun -n libint2-%sover -p /sbin/ldconfig
+
+%files -n libint2-%sover
+%doc README.md CHANGES
+%license LICENSE
+%{_libdir}/libint2.so.%{sover}*
+
+%files devel
+%{_libdir}/cmake/libint2/
+%{_includedir}/libint2/
+%{_includedir}/libint2.h
+%{_includedir}/libint2.hpp
+%{_libdir}/libint2.so
+%{_libdir}/pkgconfig/libint2.pc
+
+%changelog
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+## Default LFS
+*.7z filter=lfs diff=lfs merge=lfs -text
+*.bsp filter=lfs diff=lfs merge=lfs -text
+*.bz2 filter=lfs diff=lfs merge=lfs -text
+*.gem filter=lfs diff=lfs merge=lfs -text
+*.gz filter=lfs diff=lfs merge=lfs -text
+*.jar filter=lfs diff=lfs merge=lfs -text
+*.lz filter=lfs diff=lfs merge=lfs -text
+*.lzma filter=lfs diff=lfs merge=lfs -text
+*.obscpio filter=lfs diff=lfs merge=lfs -text
+*.oxt filter=lfs diff=lfs merge=lfs -text
+*.pdf filter=lfs diff=lfs merge=lfs -text
+*.png filter=lfs diff=lfs merge=lfs -text
+*.rpm filter=lfs diff=lfs merge=lfs -text
+*.tbz filter=lfs diff=lfs merge=lfs -text
+*.tbz2 filter=lfs diff=lfs merge=lfs -text
+*.tgz filter=lfs diff=lfs merge=lfs -text
+*.ttf filter=lfs diff=lfs merge=lfs -text
+*.txz filter=lfs diff=lfs merge=lfs -text
+*.whl filter=lfs diff=lfs merge=lfs -text
+*.xz filter=lfs diff=lfs merge=lfs -text
+*.zip filter=lfs diff=lfs merge=lfs -text
+*.zst filter=lfs diff=lfs merge=lfs -text
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+.osc
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+version https://git-lfs.github.com/spec/v1
+oid sha256:4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa
+size 24743255