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-rw-r--r--sci-chemistry/votca-csg/Manifest12
-rw-r--r--sci-chemistry/votca-csg/metadata.xml19
-rw-r--r--sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild113
-rw-r--r--sci-chemistry/votca-csg/votca-csg-1.4.ebuild113
-rw-r--r--sci-chemistry/votca-csg/votca-csg-9999.ebuild100
5 files changed, 357 insertions, 0 deletions
diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest
new file mode 100644
index 000000000000..db532eea7f2f
--- /dev/null
+++ b/sci-chemistry/votca-csg/Manifest
@@ -0,0 +1,12 @@
+DIST votca-csg-1.4.1.tar.gz 347702 SHA256 1ff9fc5ad95cd57e7c1d2c8adad5b32f81a978e2bea34f14f7defcdd11a05ec7 SHA512 87f2798c9b5f2d82ae1c158238f7a3b7007c7ceb7ce82503f0b002f605f2cc0b5ca4c8ef24fab571efae63a81e7a60bc476b5433962c239de4f5d42bae3c10ea WHIRLPOOL 26946d54dd2c1665f411ae0424150ef93db7cf71984377a04a6bb1154d66ba8676f54a4b10f0e8167cee3ae5a4ad26f702a67da2be356c08e5e6a626e2483864
+DIST votca-csg-1.4.tar.gz 346527 SHA256 713702613b1e51459a18eb1ef83116eb3dbfd25f05d32e5772ee300a674cdc74 SHA512 26318644c7af2dfa1b81242b27ffac98f2180c3a1f05581bc50a00f644cec4b19ffbaf41c9d941a4714171b56ae93fe41f1a663cd0593ae2b0be2da379119d9b WHIRLPOOL 15c7749b1fa003e92e94f4f3f4ac7698667e5a06f739d4e97686aa904b8433a1e1628fae1c1f718bc4bfd2108d515cb12098852a0ebecb213e478874997f3148
+DIST votca-csg-manual-1.4.1.pdf 1282641 SHA256 8358bf7640d30f3dce75c7c2463383d6c5ca37aca4cb3f4b638a02dbcc806c7b SHA512 e89f41af05eaeb9ea499e8625cc98e2632ec647ec2d8c9c9052dcd4d2935d082b29b51495514e3e06e73ce42b8cda7017fc523a013569378e2bc86bf88ad32d4 WHIRLPOOL 2b8e903fc4ceddb58af8c3d7b78b8c2091aca473154dc613736f39f757e6a546058b16d5272ebbaad441eb143cc2f7edd8afd82fa884aff140aa7102d5b3b417
+DIST votca-csg-manual-1.4.pdf 1281983 SHA256 e2e235473a64dc674a373eacaade4922e02a64274c1f28bcf3b443fbf425d1da SHA512 2e1f4a4375d83df9bd357d4d17e79d26a3a31c9177f008de86721427ffc6f43a5000ec840691108b52a8aecf962321ba6363cd975c7445d7230ee5b0b151b3fa WHIRLPOOL 24580fe71202daad3d4f627657c6aa24175df807462e5c03a05de39f5b2ba38a44a51ee7cfc50416795fc4dfbc8041a4360a3dd680ea339464e1097782b71ac9
+DIST votca-csg-tutorials-1.4.1.tar.gz 6339417 SHA256 029e7f033c21ed37d8428c363133326744ff088bdcf3cd6b843a9b60dba268ef SHA512 896ec9d6b2537a06301046a74c1957708eb96d9854b3ec855fe3457208c142f6fb26a03e323a2644862a1efd0030fcceb1189f73655b984462f0f7127a02de90 WHIRLPOOL b540802743eff6c988f00dd8c4f449021f4ca257541394194ef48d0fc364d73d90a1c3845472769c82cfdc20c6dbf8671440fa4c5cc623ab179b2459e87bc078
+DIST votca-csg-tutorials-1.4.tar.gz 6348417 SHA256 f5082f57575f09e9a0035f428603946676b251b7cb45b4332ded833be4dca649 SHA512 f3eb28a133ebc04eed07f84d5962943cb9c547c1099638127f15e0015dfdf3f0b25aab4c97d009d6040bf1d69d408cc178edd6e803d33bf1d831e12dca0671c7 WHIRLPOOL da02cda090eb46dd74d6f2bec8adec70ca7a05796ed0d05772133f566e091f794e2d7fa2640ca775e249248624d0f022212444fa3425c3f715a4dea94a300225
+EBUILD votca-csg-1.4.1.ebuild 3195 SHA256 83c2cbfe82b0b6ecb3d64d96db8bc0d2bbb116bac6057b0786546f5ccdb65ed3 SHA512 988bb34ccb1a96c4548a582ba99fc1097c696f647fc810f2fb3a026145de306b24c392494fe1aa33a0bab91212167f845cb339ab8fd13dbf4af2dcd5c23c6529 WHIRLPOOL 80b9cf6eba07bce95e63784bf0675214b87459fe40b4e5a7e74f1512445e2c2981669118f63fa3f2658648c31305f498abac4b39e52c3280b7caf652356b5607
+EBUILD votca-csg-1.4.ebuild 3191 SHA256 792c3cf375bc7daa4d8f2376f8a818eede8ae497f1fc7aae862e3b3ebf51c550 SHA512 4c65b4853bab1b6f67aba56020569f70db10727d28e3775688a59a6901bc3d48e22483bf9f6b622ec2ee2cd51c70073d622f62188c0c172b6a0c18a437169504 WHIRLPOOL 6560607ff74f32cd8e74ef27ff06080c5324b6644457f6225dbddb92b20176b376e900efd24601a9236444500be2fdb160fbef5ae1c3ea277f78ae0fd606e053
+EBUILD votca-csg-9999.ebuild 2519 SHA256 43dffa34ebc4781e51e30629003fb2fae4ea000602186d34f77d69f004e1407d SHA512 ce773a44becac5b667c99103e4be733cc136c7642b1ca5944f7c93b39ac04ae6b8b4fe722c58037da33c53e6c3ff2d9c7f3267d045371cfa7580f483dd01b434 WHIRLPOOL 1363723e507a0d9ea77e87c00ea440bb741aea6a2127bdc29a202a5df80cd088be8299bc831d71dbc31fb46f58966512185ff1f1ed93f51478140a1cb1af1407
+MISC ChangeLog 5347 SHA256 be65e7d45f20ad7111b215941f7ae0aa45490108f600ced2d84c7c9a479a949f SHA512 1d1685c1584188fbb44f6dc87448ed4aafb45609c6f37e8c1cb8cdedc1e2797922b9e829c3b7edc97cee6cf6880663c7d136959f1b3ad085bc0fc99fd46194d7 WHIRLPOOL 36a08ad6aa9ce713b59f48af25a88a941601bfd1c61b1e16b38c5a4ada082544bcb2c29dcad735fc6bba721a58e2894c665c1565157351305815ebcc0ed6b913
+MISC ChangeLog-2015 3867 SHA256 70f287208a04ef13cecb9739bfc90779191f8efa53cf27d99af57811d0bdb3b5 SHA512 de6d49f7da10339b1c31784bbc898c227c917653dbed6ac24a590caf655aa6fb45771a6f3ed5b300cbd8cc0a0b6096816e09d6121d7d4b306227bc3bdb7abe67 WHIRLPOOL 6f1cc0b40e04a5f0722e64b7b6b58f69793969043e9afd8924e32ae3091d79dc6943cad0f5684ef4c51d2fe393d5f3d0357e2c75fbb8c5e9cd94406a150bda5a
+MISC metadata.xml 676 SHA256 ef882f6f0dc5c8ad1e35f655494811ad7bf1447d07dae8d51f4f9cfb46559b76 SHA512 14ecd498eeeed1576923d8da9bc5dc98e47c1d162173b7f2419ad367fa84e227555bd0365709be8a456dc5388ea6fa6734fa7df3c82fd4efcd1cf3460c7e12a1 WHIRLPOOL 606c78879ca5d06204446b6f781f611f0d7edb238f383063f32762a9838bc8dc07ca6e6899303ecd5581c60ec23d72e73083fb171c846a9f7f9f5fd69341f897
diff --git a/sci-chemistry/votca-csg/metadata.xml b/sci-chemistry/votca-csg/metadata.xml
new file mode 100644
index 000000000000..795272141d7f
--- /dev/null
+++ b/sci-chemistry/votca-csg/metadata.xml
@@ -0,0 +1,19 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://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>
+ <flag name="extras">Pull in extra applications from <pkg>sci-chemistry/votca-csgapps</pkg></flag>
+ </use>
+ <upstream>
+ <remote-id type="github">votca/csg</remote-id>
+ </upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild
new file mode 100644
index 000000000000..533b017fe2b9
--- /dev/null
+++ b/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild
@@ -0,0 +1,113 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake-utils multilib
+
+IUSE="doc examples extras +gromacs hdf5"
+PDEPEND="extras? ( =sci-chemistry/${PN}apps-${PV} )"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf )
+ examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
+ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS="~amd64 ~x86"
+fi
+
+DESCRIPTION="Votca coarse-graining engine"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}
+ gromacs? ( sci-chemistry/gromacs:= )
+ hdf5? ( sci-libs/hdf5 )
+ dev-lang/perl
+ app-shells/bash:*"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README.md NOTICE CHANGELOG.md )
+
+src_unpack() {
+ if [[ ${PV} != *9999 ]]; then
+ default
+ else
+ git-r3_src_unpack
+ if use doc; then
+ EGIT_REPO_URI="https://github.com/${PN/-//}-manual.git"
+ EGIT_BRANCH="master"
+ EGIT_CHECKOUT_DIR="${WORKDIR}/${PN}-manual"\
+ git-r3_src_unpack
+ fi
+ if use examples; then
+ EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
+ EGIT_BRANCH="master"
+ EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials"\
+ git-r3_src_unpack
+ fi
+ fi
+}
+
+src_configure() {
+ mycmakeargs=(
+ -DWITH_GMX=$(usex gromacs)
+ -DWITH_H5MD=$(usex hdf5)
+ -DWITH_RC_FILES=OFF
+ -DLIB=$(get_libdir)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ newbashcomp scripts/csg-completion.bash csg_call
+ for i in "${ED}"/usr/bin/csg_*; do
+ [[ ${i} = *csg_call ]] && continue
+ bashcomp_alias csg_call "${i##*/}"
+ done
+ if use doc; then
+ if [[ ${PV} = *9999* ]]; then
+ #we need to do that here, because we need an installed version of csg to build the manual
+ [[ ${CHOST} = *-darwin* ]] && \
+ emake -C "${WORKDIR}/${PN}"-manual PATH="${PATH}${PATH:+:}${ED}/usr/bin" DYLD_LIBRARY_PATH="${DYLD_LIBRARY_PATH}${DYLD_LIBRARY_PATH:+:}${ED}/usr/$(get_libdir)" \
+ || emake -C "${WORKDIR}/${PN}"-manual PATH="${PATH}${PATH:+:}${ED}/usr/bin" LD_LIBRARY_PATH="${LD_LIBRARY_PATH}${LD_LIBRARY_PATH:+:}${ED}/usr/$(get_libdir)"
+ newdoc "${WORKDIR}/${PN}"-manual/manual.pdf "${PN}-manual-${PV}.pdf"
+ else
+ dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf"
+ fi
+ cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" html
+ dodoc -r "${CMAKE_BUILD_DIR}"/share/doc/html
+ fi
+ if use examples; then
+ insinto "/usr/share/doc/${PF}/tutorials"
+ docompress -x "/usr/share/doc/${PF}/tutorials"
+ rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
+ doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
+ fi
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
+ einfo "https://dx.doi.org/10.1021/ct900369w"
+ einfo
+}
diff --git a/sci-chemistry/votca-csg/votca-csg-1.4.ebuild b/sci-chemistry/votca-csg/votca-csg-1.4.ebuild
new file mode 100644
index 000000000000..f8a45defd418
--- /dev/null
+++ b/sci-chemistry/votca-csg/votca-csg-1.4.ebuild
@@ -0,0 +1,113 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake-utils multilib
+
+IUSE="doc examples extras +gromacs hdf5"
+PDEPEND="extras? ( =sci-chemistry/${PN}apps-${PV} )"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf )
+ examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
+ KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS="amd64 x86"
+fi
+
+DESCRIPTION="Votca coarse-graining engine"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}
+ gromacs? ( sci-chemistry/gromacs:= )
+ hdf5? ( sci-libs/hdf5 )
+ dev-lang/perl
+ app-shells/bash:*"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README.md NOTICE CHANGELOG.md )
+
+src_unpack() {
+ if [[ ${PV} != *9999 ]]; then
+ default
+ else
+ git-r3_src_unpack
+ if use doc; then
+ EGIT_REPO_URI="https://github.com/${PN/-//}-manual.git"
+ EGIT_BRANCH="master"
+ EGIT_CHECKOUT_DIR="${WORKDIR}/${PN}-manual"\
+ git-r3_src_unpack
+ fi
+ if use examples; then
+ EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
+ EGIT_BRANCH="master"
+ EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials"\
+ git-r3_src_unpack
+ fi
+ fi
+}
+
+src_configure() {
+ mycmakeargs=(
+ -DWITH_GMX=$(usex gromacs)
+ -DWITH_H5MD=$(usex hdf5)
+ -DWITH_RC_FILES=OFF
+ -DLIB=$(get_libdir)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ newbashcomp scripts/csg-completion.bash csg_call
+ for i in "${ED}"/usr/bin/csg_*; do
+ [[ ${i} = *csg_call ]] && continue
+ bashcomp_alias csg_call "${i##*/}"
+ done
+ if use doc; then
+ if [[ ${PV} = *9999* ]]; then
+ #we need to do that here, because we need an installed version of csg to build the manual
+ [[ ${CHOST} = *-darwin* ]] && \
+ emake -C "${WORKDIR}/${PN}"-manual PATH="${PATH}${PATH:+:}${ED}/usr/bin" DYLD_LIBRARY_PATH="${DYLD_LIBRARY_PATH}${DYLD_LIBRARY_PATH:+:}${ED}/usr/$(get_libdir)" \
+ || emake -C "${WORKDIR}/${PN}"-manual PATH="${PATH}${PATH:+:}${ED}/usr/bin" LD_LIBRARY_PATH="${LD_LIBRARY_PATH}${LD_LIBRARY_PATH:+:}${ED}/usr/$(get_libdir)"
+ newdoc "${WORKDIR}/${PN}"-manual/manual.pdf "${PN}-manual-${PV}.pdf"
+ else
+ dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf"
+ fi
+ cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" html
+ dodoc -r "${CMAKE_BUILD_DIR}"/share/doc/html
+ fi
+ if use examples; then
+ insinto "/usr/share/doc/${PF}/tutorials"
+ docompress -x "/usr/share/doc/${PF}/tutorials"
+ rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
+ doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
+ fi
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
+ einfo "https://dx.doi.org/10.1021/ct900369w"
+ einfo
+}
diff --git a/sci-chemistry/votca-csg/votca-csg-9999.ebuild b/sci-chemistry/votca-csg/votca-csg-9999.ebuild
new file mode 100644
index 000000000000..ea6ac3506f7f
--- /dev/null
+++ b/sci-chemistry/votca-csg/votca-csg-9999.ebuild
@@ -0,0 +1,100 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake-utils multilib
+
+IUSE="doc examples extras +gromacs hdf5"
+PDEPEND="extras? ( =sci-chemistry/${PN}apps-${PV} )"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf )
+ examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
+ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS=""
+ PDEPEND="${PDEPEND} doc? ( =app-doc/${PN}-manual-${PV} )"
+fi
+
+DESCRIPTION="Votca coarse-graining engine"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}
+ gromacs? ( sci-chemistry/gromacs:= )
+ hdf5? ( sci-libs/hdf5 )
+ dev-lang/perl
+ app-shells/bash:*"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README.md NOTICE CHANGELOG.md )
+
+src_unpack() {
+ if [[ ${PV} != *9999 ]]; then
+ default
+ else
+ git-r3_src_unpack
+ if use examples; then
+ EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
+ EGIT_BRANCH="master"
+ EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials"\
+ git-r3_src_unpack
+ fi
+ fi
+}
+
+src_configure() {
+ mycmakeargs=(
+ -DWITH_GMX=$(usex gromacs)
+ -DWITH_H5MD=$(usex hdf5)
+ -DWITH_RC_FILES=OFF
+ -DLIB=$(get_libdir)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ newbashcomp scripts/csg-completion.bash csg_call
+ for i in "${ED}"/usr/bin/csg_*; do
+ [[ ${i} = *csg_call ]] && continue
+ bashcomp_alias csg_call "${i##*/}"
+ done
+ if use doc; then
+ [[ ${PV} != *9999* ]] && dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf"
+ cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" html
+ dodoc -r "${CMAKE_BUILD_DIR}"/share/doc/html
+ fi
+ if use examples; then
+ insinto "/usr/share/doc/${PF}/tutorials"
+ docompress -x "/usr/share/doc/${PF}/tutorials"
+ rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
+ doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
+ fi
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
+ einfo "https://dx.doi.org/10.1021/ct900369w"
+ einfo
+}
generated by cgit v1.2.3 (git 2.25.1) at 2024-09-30 06:11:37 +0000