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File votca.spec of Package votca
# # spec file for package votca # # Copyright (c) 2022 SUSE LLC # Copyright (c) 2021-2022 Christoph Junghans # # 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/ # %global with_xtp 1 # libint2 used by xtp is broken on 32-bit archs # https://github.com/evaleev/libint/issues/196 # https://github.com/votca/xtp/issues/652 %ifarch %ix86 %arm %global with_xtp 0 %endif Name: votca Version: 2024 Release: 0 %define uversion %{version} %define sover 2024 Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications License: Apache-2.0 Group: Productivity/Scientific/Chemistry URL: https://www.votca.org Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz # PATCH-FIX-UPSTREAM 1032.patch -- fix build with newer boost votca/votca#1032 Patch0: 1032.patch BuildRequires: cmake >= 3.13 BuildRequires: eigen3-devel BuildRequires: fdupes BuildRequires: fftw3-devel BuildRequires: gcc-c++ BuildRequires: gnuplot # gromacs is not available on 32-bit arm %ifnarch %{arm} BuildRequires: gromacs-devel # mpi gromacs is not available on 32-bit intel # used for testing only %ifnarch %ix86 BuildRequires: gromacs-openmpi %endif %endif BuildRequires: hdf5-devel BuildRequires: lammps BuildRequires: libboost_filesystem-devel >= 1.71.0 BuildRequires: libboost_program_options-devel >= 1.71.0 BuildRequires: libboost_regex-devel >= 1.71.0 BuildRequires: libboost_serialization-devel >= 1.71.0 BuildRequires: libboost_system-devel >= 1.71.0 BuildRequires: libboost_test-devel >= 1.71.0 BuildRequires: libboost_timer-devel >= 1.71.0 BuildRequires: libecpint-devel BuildRequires: libexpat-devel %if %{with_xtp} BuildRequires: libint-devel %endif BuildRequires: libxc-devel BuildRequires: memory-constraints BuildRequires: openmpi-macros-devel BuildRequires: pkg-config BuildRequires: procps BuildRequires: psmisc BuildRequires: python3-cma # only needed for testing BuildRequires: python3-lxml BuildRequires: python3-pytest # for hdf5 BuildRequires: zlib-devel Obsoletes: votca-tools <= 2022~rc1 Provides: votca-tools = %version-%release Obsoletes: votca-csg <= 2022~rc1 Provides: votca-csg = %version-%release Obsoletes: votca-csg-apps <= 2022~rc1 Provides: votca-csg-apps = %version-%release Obsoletes: votca-xtp <= 2022~rc1 Provides: votca-xtp = %version-%release %global votca_desc \ VOTCA is a software package which focuses on the analysis of molecular \ dynamics data, the development of systematic coarse-graining techniques as \ well as methods used for simulating microscopic charge (and exciton) transport \ in disordered semiconductors. %description %{votca_desc} %package -n libvotca%sover Summary: VOTCA tools library Group: System/Libraries Obsoletes: libvotca_tools2022 <= 2022~rc1 Provides: libvotca_tools2022 = %version-%release Obsoletes: libvotca_csg2022 <= 2022~rc1 Provides: libvotca_csg2022 = %version-%release Obsoletes: libvotca_xtp2022 <= 2022~rc1 Provides: libvotca_xtp2022 = %version-%release %description -n libvotca%sover %{votca_desc} This package contains the librares of VOTCA package. %package devel Summary: Development headers and libraries for votca Group: Development/Libraries/C and C++ Requires: %{name} = %{version} Requires: eigen3-devel Requires: fftw3-devel Requires: libexpat-devel Requires: libvotca%sover = %{version} Obsoletes: votca-tools-devel <= 2022~rc1 Provides: votca-tools-devel = %version-%release Obsoletes: votca-csg-devel <= 2022~rc1 Provides: votca-csg-devel = %version-%release Obsoletes: votca-xtp-devel <= 2022~rc1 Provides: votca-xtp-devel = %version-%release %description devel %{votca_desc} This package contains development headers and libraries for votca. %package common Summary: Architecture-independent data files for VOTCA Group: Productivity/Scientific/Chemistry BuildArch: noarch Requires: /usr/bin/awk Requires: bash Requires: perl Obsoletes: votca-csg-common <= 2022~rc1 Provides: votca-csg-common = %version-%release Obsoletes: votca-xtp-common <= 2022~rc1 Provides: votca-xtp-common = %version-%release %description common %{votca_desc} This package contains the architecture-independent data files for VOTCA. %package tutorials Summary: Tutorial documentation for VOTCA Coarse Graining Engine Group: Productivity/Scientific/Chemistry BuildArch: noarch Requires: /bin/bash Obsoletes: votca-csg-tutorials <= 2022~rc1 Provides: votca-csg-tutorials = %version-%release %description tutorials %{votca_desc} This package contains the tutorial documentation and sample data. %package bash Summary: Bash completion for votca Group: System/Shells Requires: %{name} = %{version} Requires: bash-completion BuildArch: noarch Obsoletes: votca-csg-bash <= 2022~rc1 Provides: votca-csg-bash = %version-%release %description bash %{votca_desc} This package contains the bash completion support for votca. %prep %autosetup -p1 -n %{name}-%{uversion} %build %setup_openmpi # save some memory %limit_build -m 2400 %{cmake} -DINSTALL_RC_FILES=OFF -DCMAKE_SKIP_RPATH=OFF -DENABLE_TESTING=ON -DENABLE_REGRESSION_TESTING=ON \ -DINJECT_MARCH_NATIVE=OFF -DBUILD_CSGAPPS=ON \ -DBUILD_XTP=%{with_xtp} \ .. %cmake_build %install %cmake_install sed -i '1s@env @@' \ %{buildroot}/%{_datadir}/votca/scripts/inverse/{iie,cma_processor,table_smooth_at_cut_off}.py \ %{buildroot}/%{_datadir}/votca/csg-tutorials/LJ1-LJ2/imc/svd.py \ %{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py %if %{with_xtp} sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* %{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark %endif # Move bash completion file to correct location mkdir -p %{buildroot}%{_datadir}/bash_completion.d cp %{__builddir}/csg/scripts/csg-completion.bash %{buildroot}%{_datadir}/bash_completion.d/votca %fdupes %{buildroot}%{_prefix} %check %setup_openmpi %ctest %files %{_bindir}/{votca,csg,xtp}_* %{_mandir}/man1/* %{_mandir}/man7/* %post -n libvotca%sover -p /sbin/ldconfig %postun -n libvotca%sover -p /sbin/ldconfig %files -n libvotca%sover %doc NOTICE.rst README.rst CHANGELOG.rst %license LICENSE %{_libdir}/libvotca_*.so.%{sover} %files devel %{_includedir}/votca/ %{_libdir}/libvotca_*.so %{_libdir}/cmake/VOTCA_* %files tutorials %{_datadir}/votca/{csg,xtp}-tutorials %files common %{_datadir}/votca %exclude %{_datadir}/votca/{csg,xtp}-tutorials %files bash %dir %{_datadir}/bash_completion.d %{_datadir}/bash_completion.d/votca %changelog
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