forked from pool/votca
Accepting request 941350 from home:cjunghans:branches:science
Initial import OBS-URL: https://build.opensuse.org/request/show/941350 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=1
This commit is contained in:
Christoph Junghans
Git OBS Bridge
23
.gitattributes
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.gitattributes
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## Default LFS
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*.7z filter=lfs diff=lfs merge=lfs -text
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*.bsp filter=lfs diff=lfs merge=lfs -text
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*.bz2 filter=lfs diff=lfs merge=lfs -text
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*.gem filter=lfs diff=lfs merge=lfs -text
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*.gz filter=lfs diff=lfs merge=lfs -text
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*.jar filter=lfs diff=lfs merge=lfs -text
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*.lz filter=lfs diff=lfs merge=lfs -text
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*.lzma filter=lfs diff=lfs merge=lfs -text
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*.obscpio filter=lfs diff=lfs merge=lfs -text
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*.oxt filter=lfs diff=lfs merge=lfs -text
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*.pdf filter=lfs diff=lfs merge=lfs -text
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*.png filter=lfs diff=lfs merge=lfs -text
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*.rpm filter=lfs diff=lfs merge=lfs -text
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*.tbz filter=lfs diff=lfs merge=lfs -text
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*.tbz2 filter=lfs diff=lfs merge=lfs -text
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*.tgz filter=lfs diff=lfs merge=lfs -text
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*.ttf filter=lfs diff=lfs merge=lfs -text
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*.txz filter=lfs diff=lfs merge=lfs -text
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*.whl filter=lfs diff=lfs merge=lfs -text
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*.xz filter=lfs diff=lfs merge=lfs -text
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*.zip filter=lfs diff=lfs merge=lfs -text
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*.zst filter=lfs diff=lfs merge=lfs -text
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1
.gitignore
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.gitignore
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.osc
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_constraints
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_constraints
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<?xml version="1.0" encoding="UTF-8"?>
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<constraints>
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<hardware>
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<physicalmemory>
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<size unit="G">4</size>
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</physicalmemory>
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<memoryperjob>
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<size unit="M">2000</size>
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</memoryperjob>
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</hardware>
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<sandbox>kvm</sandbox>
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</constraints>
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3
votca-2022-rc.2.tar.gz
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3
votca-2022-rc.2.tar.gz
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version https://git-lfs.github.com/spec/v1
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oid sha256:94a81c397b5ce2cb32171e87ccef5f68352cbffd8d6ee8d41b7fff4028ede497
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size 61692061
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22
votca.changes
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votca.changes
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-------------------------------------------------------------------
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Thu Dec 16 03:53:04 UTC 2021 - Christoph Junghans <junghans@votca.org>
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- Update to 2020-rc.2
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- fix iqm merge orbitals command ([gh#votca/votca#907])
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- fix bug in basisset serialization that caused wrong Vxc values
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in GW ([gh#votca/votca#910])
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- update performance compilation info ([gh#votca/votca#911])
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- license for monorepo and all license files rst -> plain text
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([gh#votca/votca#912], [gh#votca/votca#913])
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- use python3 in xtp-tutorials ([gh#votca/votca#917])
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- bump required boost version to 1.71 ([gh#votca/votca#915],
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[gh#votca/votca#916])
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- clean up NOTICE files ([gh#votca/votca#919])
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- rm PYTHON_INSTDIR from VOTCARC ([gh#votca/votca#924])
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- update citation in xtp README ([gh#votca/votca#925])
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- fix install permission of tutorials ([gh#votca/votca#926])-
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-------------------------------------------------------------------
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Mon Dec 6 11:27:23 UTC 2021 - Christoph Junghans <junghans@votca.org>
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- Merge votca-{tools,csg,xtp} into one package
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238
votca.spec
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votca.spec
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#
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# spec file for package votca
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#
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# Copyright (c) 2021 SUSE LLC
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# Copyright (c) 2021 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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Name: votca
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Version: 2022~rc2
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Release: 0
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%define uversion 2022-rc.2
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%define sover 2022
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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: http://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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BuildRoot: %{_tmppath}/%{name}-%{version}-build
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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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BuildRequires: gromacs-devel
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BuildRequires: gromacs-openmpi
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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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BuildRequires: libint-devel
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BuildRequires: libxc-devel
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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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BuildRequires: python3-espressomd
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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-xtp <= 2022~rc1
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Provides: votca-xtp = %version-%release
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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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%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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%setup -n %{name}-%{uversion} -q
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# Avoid unnecessary rebuilds of the package
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FAKE_BUILDDATE=$(LC_ALL=C date -u -r %{_sourcedir}/%{name}.changes '+%%b %%e %%Y')
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FAKE_BUILDTIME=$(LC_ALL=C date -u -r %{_sourcedir}/%{name}.changes '+%%H:%%M:%%S')
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sed -i -e "s/__DATE__/\"$FAKE_BUILDDATE\"/" -e "s/__TIME__/\"$FAKE_BUILDTIME\"/" tools/src/libtools/version.cc csg/src/libcsg/version.cc xtp/src/libxtp/version.cc
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%build
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%setup_openmpi
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# save some memory
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%define _smp_mflags -j1
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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 @@' %{buildroot}/%{_bindir}/votca_{compare,help2doc} \
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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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%if %{with_xtp}
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sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* %{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark
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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 %{buildroot}%{_datadir}/votca/rc/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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