256 lines
7.9 KiB
RPMSpec
256 lines
7.9 KiB
RPMSpec
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#
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# spec file for package votca
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#
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# Copyright (c) 2022-2024 SUSE LLC
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# Copyright (c) 2021-2022 Christoph Junghans
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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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%global with_xtp 1
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# libint2 used by xtp is broken on 32-bit archs
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# https://github.com/evaleev/libint/issues/196
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# https://github.com/votca/xtp/issues/652
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%ifarch %ix86 %arm
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%global with_xtp 0
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%endif
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Name: votca
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Version: 2024.2
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Release: 0
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%define uversion %{version}
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%define sover 2024
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Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications
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License: Apache-2.0
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Group: Productivity/Scientific/Chemistry
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URL: https://www.votca.org
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Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
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BuildRequires: cmake >= 3.13
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BuildRequires: eigen3-devel
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BuildRequires: fdupes
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BuildRequires: fftw3-devel
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BuildRequires: gcc-c++
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BuildRequires: gnuplot
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# gromacs is not available on 32-bit arm
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%ifnarch %{arm}
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BuildRequires: gromacs-devel
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# mpi gromacs is not available on 32-bit intel
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# used for testing only
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%ifnarch %ix86
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BuildRequires: gromacs-openmpi
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%endif
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%endif
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BuildRequires: hdf5-devel
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BuildRequires: lammps
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BuildRequires: libboost_filesystem-devel >= 1.71.0
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BuildRequires: libboost_program_options-devel >= 1.71.0
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BuildRequires: libboost_regex-devel >= 1.71.0
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BuildRequires: libboost_serialization-devel >= 1.71.0
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BuildRequires: libboost_system-devel >= 1.71.0
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BuildRequires: libboost_test-devel >= 1.71.0
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BuildRequires: libboost_timer-devel >= 1.71.0
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BuildRequires: libecpint-devel
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BuildRequires: libexpat-devel
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%if %{with_xtp}
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BuildRequires: libint-devel
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%endif
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BuildRequires: libxc-devel
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BuildRequires: memory-constraints
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BuildRequires: openmpi-macros-devel
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BuildRequires: pkg-config
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BuildRequires: procps
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BuildRequires: psmisc
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BuildRequires: python3-cma
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# only needed for testing
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BuildRequires: python3-lxml
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BuildRequires: python3-pytest
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# for hdf5
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BuildRequires: zlib-devel
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Obsoletes: votca-tools <= 2022~rc1
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Provides: votca-tools = %version-%release
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Obsoletes: votca-csg <= 2022~rc1
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Provides: votca-csg = %version-%release
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Obsoletes: votca-csg-apps <= 2022~rc1
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Provides: votca-csg-apps = %version-%release
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Obsoletes: votca-xtp <= 2022~rc1
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Provides: votca-xtp = %version-%release
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%global votca_desc \
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VOTCA is a software package which focuses on the analysis of molecular \
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dynamics data, the development of systematic coarse-graining techniques as \
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well as methods used for simulating microscopic charge (and exciton) transport \
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in disordered semiconductors.
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%description
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%{votca_desc}
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%package -n libvotca%sover
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Summary: VOTCA tools library
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Group: System/Libraries
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Obsoletes: libvotca_tools2022 <= 2022~rc1
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Provides: libvotca_tools2022 = %version-%release
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Obsoletes: libvotca_csg2022 <= 2022~rc1
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Provides: libvotca_csg2022 = %version-%release
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Obsoletes: libvotca_xtp2022 <= 2022~rc1
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Provides: libvotca_xtp2022 = %version-%release
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%description -n libvotca%sover
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%{votca_desc}
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This package contains the librares of VOTCA package.
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%package devel
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Summary: Development headers and libraries for votca
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Group: Development/Libraries/C and C++
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Requires: %{name} = %{version}
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Requires: eigen3-devel
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Requires: fftw3-devel
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Requires: libexpat-devel
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Requires: libvotca%sover = %{version}
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Obsoletes: votca-tools-devel <= 2022~rc1
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Provides: votca-tools-devel = %version-%release
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Obsoletes: votca-csg-devel <= 2022~rc1
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Provides: votca-csg-devel = %version-%release
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Obsoletes: votca-xtp-devel <= 2022~rc1
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Provides: votca-xtp-devel = %version-%release
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%description devel
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%{votca_desc}
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This package contains development headers and libraries for votca.
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%package common
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Summary: Architecture-independent data files for VOTCA
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Group: Productivity/Scientific/Chemistry
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BuildArch: noarch
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Requires: /usr/bin/awk
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Requires: bash
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Requires: perl
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Obsoletes: votca-csg-common <= 2022~rc1
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Provides: votca-csg-common = %version-%release
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Obsoletes: votca-xtp-common <= 2022~rc1
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Provides: votca-xtp-common = %version-%release
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%description common
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%{votca_desc}
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This package contains the architecture-independent data files for VOTCA.
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%package tutorials
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Summary: Tutorial documentation for VOTCA Coarse Graining Engine
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Group: Productivity/Scientific/Chemistry
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BuildArch: noarch
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Requires: /bin/bash
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Obsoletes: votca-csg-tutorials <= 2022~rc1
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Provides: votca-csg-tutorials = %version-%release
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%description tutorials
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%{votca_desc}
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This package contains the tutorial documentation and sample data.
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%package bash
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Summary: Bash completion for votca
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Group: System/Shells
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Requires: %{name} = %{version}
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Requires: bash-completion
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BuildArch: noarch
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Obsoletes: votca-csg-bash <= 2022~rc1
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Provides: votca-csg-bash = %version-%release
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%description bash
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%{votca_desc}
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This package contains the bash completion support for votca.
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%prep
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%autosetup -p1 -n %{name}-%{uversion}
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%build
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%setup_openmpi
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# save some memory
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%limit_build -m 2400
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%{cmake} -DINSTALL_RC_FILES=OFF -DCMAKE_SKIP_RPATH=OFF -DENABLE_TESTING=ON -DENABLE_REGRESSION_TESTING=ON \
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-DINJECT_MARCH_NATIVE=OFF -DBUILD_CSGAPPS=ON \
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-DBUILD_XTP=%{with_xtp} \
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..
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%cmake_build
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%install
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%cmake_install
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sed -i '1s@env @@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/{iie,cma_processor,table_smooth_at_cut_off}.py \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/LJ1-LJ2/imc/svd.py \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/check_csg_xml.py
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sed -i '1s@/usr/bin/env .*perl@/usr/bin/perl@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/*.pl
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sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*/*.sh \
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%{buildroot}/%{_bindir}/csg_{call,inverse}
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%if %{with_xtp}
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chmod +x %{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
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sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* \
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%{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark \
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%{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
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sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
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%{buildroot}/%{_datadir}/votca/xtp-tutorials/clean_notebooks.sh
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%endif
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# Move bash completion file to correct location
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mkdir -p %{buildroot}%{_datadir}/bash_completion.d
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cp %{__builddir}/csg/scripts/csg-completion.bash %{buildroot}%{_datadir}/bash_completion.d/votca
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%fdupes %{buildroot}%{_prefix}
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%check
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%setup_openmpi
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%ctest
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%files
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%{_bindir}/{votca,csg,xtp}_*
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%{_mandir}/man1/*
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%{_mandir}/man7/*
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%post -n libvotca%sover -p /sbin/ldconfig
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%postun -n libvotca%sover -p /sbin/ldconfig
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%files -n libvotca%sover
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%doc NOTICE.rst README.rst CHANGELOG.rst
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%license LICENSE
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%{_libdir}/libvotca_*.so.%{sover}
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%files devel
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%{_includedir}/votca/
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%{_libdir}/libvotca_*.so
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%{_libdir}/cmake/VOTCA_*
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%files tutorials
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%{_datadir}/votca/{csg,xtp}-tutorials
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%files common
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%{_datadir}/votca
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%exclude %{_datadir}/votca/{csg,xtp}-tutorials
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%files bash
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%dir %{_datadir}/bash_completion.d
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%{_datadir}/bash_completion.d/votca
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%changelog
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