diff options
| -rw-r--r-- | sci-chemistry/votca/Manifest | 1 | ||||
| -rw-r--r-- | sci-chemistry/votca/metadata.xml | 18 | ||||
| -rw-r--r-- | sci-chemistry/votca/votca-2022_rc2.ebuild | 70 | ||||
| -rw-r--r-- | sci-chemistry/votca/votca-9999.ebuild | 70 |
4 files changed, 159 insertions, 0 deletions
diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest new file mode 100644 index 000000000000..655f50c45cdc --- /dev/null +++ b/sci-chemistry/votca/Manifest @@ -0,0 +1 @@ +DIST votca-2022_rc2.tar.gz 61692061 BLAKE2B 9fdf016267ff6657bfbbd51c79c2c38cb7064635d26e80b905eeeb8326ca1780f7a9c711802491f3ec7a216dbd53b86fe08da2c969a6a10db110168a02ac0d0f SHA512 3bfd108df7499c21ad290955672ab042b9a11b7a868f0eb49fdbd94365e35ed7ffc8b8b44c9b7dd74b7504b8fd30cc6bacfed443068f2bb3702e272aad26c961 diff --git a/sci-chemistry/votca/metadata.xml b/sci-chemistry/votca/metadata.xml new file mode 100644 index 000000000000..137114c8f259 --- /dev/null +++ b/sci-chemistry/votca/metadata.xml @@ -0,0 +1,18 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <maintainer type="person"> + <email>junghans@gentoo.org</email> + <name>Christoph Junghans</name> + </maintainer> + <maintainer type="project"> + <email>sci-chemistry@gentoo.org</email> + <name>Gentoo Chemistry Project</name> + </maintainer> + <use> + <flag name="gromacs">Add support for gromacs file formats through <pkg>sci-chemistry/gromacs</pkg></flag> + </use> + <upstream> + <remote-id type="github">votca/votca</remote-id> + </upstream> +</pkgmetadata> diff --git a/sci-chemistry/votca/votca-2022_rc2.ebuild b/sci-chemistry/votca/votca-2022_rc2.ebuild new file mode 100644 index 000000000000..6a1ae090460b --- /dev/null +++ b/sci-chemistry/votca/votca-2022_rc2.ebuild @@ -0,0 +1,70 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +inherit bash-completion-r1 cmake + +if [[ ${PV} == *9999 ]]; then + inherit git-r3 + EGIT_REPO_URI="https://github.com/votca/votca.git" +else + if [[ ${PV} = *_rc[1-9] ]]; then + MY_PV="${PV%%_rc*}-rc.${PV##*_rc}" + else + MY_PV="${PV}" + fi + SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz" + KEYWORDS="~amd64 ~x86 ~amd64-linux" + S="${WORKDIR}/votca-${MY_PV}" +fi + +DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications" +HOMEPAGE="https://www.votca.org/" + +LICENSE="Apache-2.0" +SLOT="0" +IUSE="+gromacs test" +RESTRICT="!test? ( test )" + +RDEPEND=" + !sci-libs/votca-tools + !sci-chemistry/votca-csg + !sci-chemistry/votca-xtp + app-shells/bash:* + >=dev-cpp/eigen-3.3 + dev-libs/boost:= + dev-libs/expat + sci-libs/fftw:3.0= + dev-lang/perl + gromacs? ( sci-chemistry/gromacs:= ) + sci-libs/hdf5[cxx] + sci-libs/libxc + sci-libs/libint:2 +" +DEPEND="${RDEPEND}" +BDEPEND="virtual/pkgconfig" + +DOCS=( README.rst NOTICE.rst CHANGELOG.rst ) + +src_configure() { + local mycmakeargs=( + -DENABLE_TESTING=$(usex test) + -DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs) + -DBUILD_CSGAPPS=ON + -DINSTALL_RC_FILES=OFF + -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON + ) + cmake_src_configure +} + +pkg_postinst() { + einfo + einfo "Please read and cite:" + einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" + einfo + einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). " + einfo "https://dx.doi.org/10.1021/ct900369w" + einfo +} diff --git a/sci-chemistry/votca/votca-9999.ebuild b/sci-chemistry/votca/votca-9999.ebuild new file mode 100644 index 000000000000..6a1ae090460b --- /dev/null +++ b/sci-chemistry/votca/votca-9999.ebuild @@ -0,0 +1,70 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +inherit bash-completion-r1 cmake + +if [[ ${PV} == *9999 ]]; then + inherit git-r3 + EGIT_REPO_URI="https://github.com/votca/votca.git" +else + if [[ ${PV} = *_rc[1-9] ]]; then + MY_PV="${PV%%_rc*}-rc.${PV##*_rc}" + else + MY_PV="${PV}" + fi + SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz" + KEYWORDS="~amd64 ~x86 ~amd64-linux" + S="${WORKDIR}/votca-${MY_PV}" +fi + +DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications" +HOMEPAGE="https://www.votca.org/" + +LICENSE="Apache-2.0" +SLOT="0" +IUSE="+gromacs test" +RESTRICT="!test? ( test )" + +RDEPEND=" + !sci-libs/votca-tools + !sci-chemistry/votca-csg + !sci-chemistry/votca-xtp + app-shells/bash:* + >=dev-cpp/eigen-3.3 + dev-libs/boost:= + dev-libs/expat + sci-libs/fftw:3.0= + dev-lang/perl + gromacs? ( sci-chemistry/gromacs:= ) + sci-libs/hdf5[cxx] + sci-libs/libxc + sci-libs/libint:2 +" +DEPEND="${RDEPEND}" +BDEPEND="virtual/pkgconfig" + +DOCS=( README.rst NOTICE.rst CHANGELOG.rst ) + +src_configure() { + local mycmakeargs=( + -DENABLE_TESTING=$(usex test) + -DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs) + -DBUILD_CSGAPPS=ON + -DINSTALL_RC_FILES=OFF + -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON + ) + cmake_src_configure +} + +pkg_postinst() { + einfo + einfo "Please read and cite:" + einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" + einfo + einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). " + einfo "https://dx.doi.org/10.1021/ct900369w" + einfo +} |