From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (2048 bits)) (No client certificate requested) by finch.gentoo.org (Postfix) with ESMTPS id C9522158086 for ; Fri, 17 Dec 2021 03:08:19 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 0CBD9E07D1; Fri, 17 Dec 2021 03:08:19 +0000 (UTC) Received: from smtp.gentoo.org (mail.gentoo.org [IPv6:2001:470:ea4a:1:5054:ff:fec7:86e4]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id CE531E07D1 for ; Fri, 17 Dec 2021 03:08:18 +0000 (UTC) Received: from oystercatcher.gentoo.org (unknown [IPv6:2a01:4f8:202:4333:225:90ff:fed9:fc84]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 0EB99342FBD for ; Fri, 17 Dec 2021 03:08:18 +0000 (UTC) Received: from localhost.localdomain (localhost [IPv6:::1]) by oystercatcher.gentoo.org (Postfix) with ESMTP id BA0ED1DC for ; Fri, 17 Dec 2021 03:08:16 +0000 (UTC) From: "Christoph Junghans" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Christoph Junghans" Message-ID: <1639710490.391014de2542916def561381b42652c062839deb.junghans@gentoo> Subject: [gentoo-commits] repo/gentoo:master commit in: sci-chemistry/votca/ X-VCS-Repository: repo/gentoo X-VCS-Files: sci-chemistry/votca/Manifest sci-chemistry/votca/metadata.xml sci-chemistry/votca/votca-2022_rc2.ebuild sci-chemistry/votca/votca-9999.ebuild X-VCS-Directories: sci-chemistry/votca/ X-VCS-Committer: junghans X-VCS-Committer-Name: Christoph Junghans X-VCS-Revision: 391014de2542916def561381b42652c062839deb X-VCS-Branch: master Date: Fri, 17 Dec 2021 03:08:16 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Auto-Response-Suppress: DR, RN, NRN, OOF, AutoReply X-Archives-Salt: 820cd279-f950-4882-9f85-9f5584aa1fc8 X-Archives-Hash: 0d816d39a3e4f0c724773e8e1d3e3348 commit: 391014de2542916def561381b42652c062839deb Author: Christoph Junghans gentoo org> AuthorDate: Fri Dec 17 03:07:39 2021 +0000 Commit: Christoph Junghans gentoo org> CommitDate: Fri Dec 17 03:08:10 2021 +0000 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=391014de sci-chemistry/votca: initial import Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans gentoo.org> sci-chemistry/votca/Manifest | 1 + sci-chemistry/votca/metadata.xml | 18 ++++++++ sci-chemistry/votca/votca-2022_rc2.ebuild | 70 +++++++++++++++++++++++++++++++ sci-chemistry/votca/votca-9999.ebuild | 70 +++++++++++++++++++++++++++++++ 4 files changed, 159 insertions(+) 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 @@ + + + + + junghans@gentoo.org + Christoph Junghans + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + + Add support for gromacs file formats through sci-chemistry/gromacs + + + votca/votca + + 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 +}