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81 lines
1.8 KiB
81 lines
1.8 KiB
# Copyright 1999-2023 Gentoo Authors
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# Distributed under the terms of the GNU General Public License v2
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EAPI=7
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PYTHON_COMPAT=( python3_{9..10} )
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inherit bash-completion-r1 cmake python-single-r1
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if [[ ${PV} == *9999 ]]; then
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inherit git-r3
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EGIT_REPO_URI="https://github.com/votca/votca.git"
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else
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if [[ ${PV} = *_rc[1-9] ]]; then
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MY_PV="${PV%%_rc*}-rc.${PV##*_rc}"
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else
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MY_PV="${PV}"
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fi
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SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz"
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KEYWORDS="~amd64 ~x86 ~amd64-linux"
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S="${WORKDIR}/votca-${MY_PV}"
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fi
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DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
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HOMEPAGE="https://www.votca.org/"
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LICENSE="Apache-2.0"
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SLOT="0"
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IUSE="+gromacs test"
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REQUIRED_USE="${PYTHON_REQUIRED_USE}"
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RESTRICT="!test? ( test )"
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RDEPEND="
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!sci-libs/votca-tools
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!sci-chemistry/votca-csg
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!sci-chemistry/votca-xtp
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${PYTHON_DEPS}
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app-shells/bash:*
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>=dev-cpp/eigen-3.3
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dev-libs/boost:=
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dev-libs/expat
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sci-libs/fftw:3.0=
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dev-lang/perl
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gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
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sci-libs/hdf5[cxx]
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sci-libs/libxc
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sci-libs/libint:2
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"
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DEPEND="${RDEPEND}"
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BDEPEND="virtual/pkgconfig"
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DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
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src_prepare() {
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# espressopp was removed from gentoo
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rm -r ./csg-tutorials/spce/ibi_espressopp || die
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python_fix_shebang .
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cmake_src_prepare
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}
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src_configure() {
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local mycmakeargs=(
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-DENABLE_TESTING=$(usex test)
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-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
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-DBUILD_CSGAPPS=ON
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-DINSTALL_RC_FILES=OFF
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-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON
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)
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cmake_src_configure
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}
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pkg_postinst() {
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einfo
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einfo "Please read and cite:"
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einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)"
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einfo "https://doi.org/10.1021/acs.jctc.8b00617"
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einfo
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einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
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einfo "https://dx.doi.org/10.1021/ct900369w"
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einfo
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}
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