Dmitry Roshchin
25103d76f8
* 2025-04-24: 2.11.0
- PR #364: fix eritest segfaults with atypical L combinations
- PR #365: use Gaussian fit of Slater geminal for exceptional parameter values
* 2025-04-08: 2.10.2
- PR #360: CMake targets can be consumed from the build tree (e.g., usable via FetchContent)
* 2025-04-07: 2.10.1
- PR #358: introduced libint2_cxx-static CMake TARGET
- PR #357: fixup ANO-RCC-MB basis set definition (amends PR #354)
* 2025-04-05: 2.10.0
- PR #354: added ANO-RCC-MB basis sets (HT @kshitij-05)
- PR #352: added correlation-consistent 7Z basis sets (HT @powellsr)
- PR #350: vector traits for simd::VectorAVXFloat (HT @johannes-menzel)
- PR #346: added atomic potentials (fitted to Gaussians) used for Superposition of Atomic Potentials (HT @kshitij-05)
- PR #345: fixes Molden file generation in presence of solid harmonic p shells (HT @dmejiar)
- PR #342: build fixes for MinGW-w64 (HT @MehdiChinoune)
- PR #340: derivatives of Cartesian electric multipoles (HT @EricaCMitchell)
* 2024-03-04: 2.9.0
- PR #335: l->symbol map reuse + other misc improvements
- PR #334: bump Catch2 to 2.13.10 (HT @hrnagel)
- PR #333: can use modularized Boost, even if built as part of the project
- PR #331: add SOVERSION when building shared library only (HT @loriab)
- PR #329: increase Tenno function interpolation table to support L=9 4-c ERI
- PR #327: fix stochastic failures of tests/eri by reducing range of random shells parameters
- PR #281: auto-generator for DF basis (HT @kshitij-05)
* 2024-02-05: 2.8.2
- PR #324: addresses issues with 3eri derivatives + minor 3eri API safety improvements
- PR #322: update libtool to 2.4.7 + update config.{guess,sub} to 2024-01-01
- PR #319: pylibint builds with latest setuptools (HT @loriab)
- PR #311: clang-format.sh uses bash to resolve #310 (HT @e-kwsm)
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=20
129 lines
4.8 KiB
RPMSpec
129 lines
4.8 KiB
RPMSpec
#
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# spec file for package libint
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#
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# Copyright (c) 2025 SUSE LLC
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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# upon. The license for this file, and modifications and additions to the
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# file, is the same license as for the pristine package itself (unless the
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# license for the pristine package is not an Open Source License, in which
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# case the license is the MIT License). An "Open Source License" is a
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# license that conforms to the Open Source Definition (Version 1.9)
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# published by the Open Source Initiative.
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# Please submit bugfixes or comments via https://bugs.opensuse.org/
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#
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Name: libint
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Version: 2.11.0
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Release: 0
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%define sover 2
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Summary: High-performance library for computing Gaussian integrals in quantum mechanics
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License: GPL-3.0-or-later AND LGPL-3.0-or-later
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Group: Productivity/Scientific/Chemistry
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URL: https://evaleev.github.io/libint/
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Source0: https://github.com/evaleev/libint/archive/v%{version}.tar.gz#/%{name}-%{version}.tar.gz
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# https://github.com/evaleev/libint/commit/485aaae9e18e9ad3d0d43f20caf8f054ded9b80b
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Patch0: libint-gcc15.patch
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BuildRequires: autoconf
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BuildRequires: automake
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BuildRequires: eigen3-devel
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BuildRequires: gcc-c++
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BuildRequires: gmp-devel
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BuildRequires: libboost_headers-devel
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# Exclude 32-bits - https://github.com/evaleev/libint/issues/196
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ExcludeArch: %{ix86} %arm
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# not enough memory for lto
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%global _lto_cflags %nil
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%description
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LIBINT computes the Coulomb and exchange integrals, which in electronic
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structure theory are called electron repulsion integrals (ERIs). This is by
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far the most common type of integrals in molecular structure theory.
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LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
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Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
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computer implementation of such methods by implementing an optimizing compiler
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to generate automatically highly-specialized code that runs well on
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super-scalar architectures.
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%package -n libint2-%sover
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Summary: Main libint library v2
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Group: System/Libraries
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%description -n libint2-%sover
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LIBINT computes the Coulomb and exchange integrals, which in electronic
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structure theory are called electron repulsion integrals (ERIs). This is by
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far the most common type of integrals in molecular structure theory.
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LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
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Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
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computer implementation of such methods by implementing an optimizing compiler
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to generate automatically highly-specialized code that runs well on
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super-scalar architectures.
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This package contains the library of the libint package.
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%package devel
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Summary: Development headers and libraries for libint
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Group: Development/Libraries/C and C++
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Requires: eigen3-devel
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Requires: libint2-%sover = %{version}
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%description devel
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LIBINT computes the Coulomb and exchange integrals, which in electronic
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structure theory are called electron repulsion integrals (ERIs). This is by
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far the most common type of integrals in molecular structure theory.
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LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
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Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
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computer implementation of such methods by implementing an optimizing compiler
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to generate automatically highly-specialized code that runs well on
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super-scalar architectures.
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This package contains development headers and libraries for libint.
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%prep
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%autosetup -p1
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./autogen.sh
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%build
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%{configure} --enable-shared --disable-static \
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--enable-eri=2 --enable-eri3=2 --enable-eri2=2 \
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--with-eri-max-am=7,5,4 --with-eri-opt-am=3 \
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--with-eri3-max-am=7 --with-eri2-max-am=7 \
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--with-g12-max-am=5 --with-g12-opt-am=3 \
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--with-g12dkh-max-am=5 --with-g12dkh-opt-am=3 \
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--disable-unrolling --enable-generic-code --enable-contracted-ints \
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--with-incdirs="-I%{_includedir}/eigen3" \
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--with-cxx-optflags="%optflags"
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%make_build
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%install
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%make_install
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find %{buildroot} -name *.la -delete
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# Make sure libraries are executable (otherwise they are not stripped)
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find %{buildroot} -name *.so.*.* -exec chmod 755 {} \;
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# Get rid of the basis set files that ship with libint
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find %{buildroot}%{_datadir}/libint -name \*.g94 -delete
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%post -n libint2-%sover -p /sbin/ldconfig
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%postun -n libint2-%sover -p /sbin/ldconfig
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%files -n libint2-%sover
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%doc README.md CHANGES
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%license LICENSE COPYING COPYING.LESSER
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%{_libdir}/libint2.so.%{sover}*
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%files devel
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%{_includedir}/libint2/
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%{_includedir}/libint2.h
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%{_includedir}/libint2.hpp
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%{_libdir}/libint2.so
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%{_libdir}/pkgconfig/libint2.pc
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%changelog
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