summaryrefslogtreecommitdiff
path: root/sci-chemistry/votca-xtp
diff options
context:
space:
mode:
Diffstat (limited to 'sci-chemistry/votca-xtp')
-rw-r--r--sci-chemistry/votca-xtp/Manifest9
-rw-r--r--sci-chemistry/votca-xtp/metadata.xml15
-rw-r--r--sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild71
-rw-r--r--sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild71
-rw-r--r--sci-chemistry/votca-xtp/votca-xtp-9999.ebuild69
5 files changed, 235 insertions, 0 deletions
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
new file mode 100644
index 000000000000..3ce655cefd71
--- /dev/null
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -0,0 +1,9 @@
+DIST votca-xtp-1.4.1.tar.gz 15214413 SHA256 3c1d7b94e8c34ceb74310c7c1661f570dbe3a3ad58c118e9c62913c416452978 SHA512 1a3f5df3dc9a7f532464ef84ff4f4f8e60b9495529f349ab5e496595e73fff8f4678b8276b2c5733dd3f692ca03220e7d0bc4a82163017572428c0d1dd5f91fd WHIRLPOOL 2249cebd9cf03f42d0e82d7ab45c04853894ed563d04716fa1b22f472ac6fa8edb6ffce8be3e52cd29489cdbfb17784b2c9a9860bbda113c972a131d2f8caea0
+DIST votca-xtp-1.4.tar.gz 15214266 SHA256 a52bc19ce6168a16a8d3e1e6b6b35de10a266b3b5dccd8afa9c1708629699ddc SHA512 ffc32260331862393e199f7ab643b1008ee4f800cd017f175550a079afaa20e5c929cb8599bc0c2a2328253051895de7b979f5fec044243abc680a0dc87a69b9 WHIRLPOOL 7a28f99d0fc06cbd571c075ec813d085eaa2c8e3cbb0e632b1b38c01c630a75730279ab362764f5ba682324cc1866a7ba87d2b93ab9eb812b9ff7f31eb3ae84a
+DIST votca-xtp-manual-1.4.1.pdf 1066873 SHA256 20a4f121c0a3f7f9c139058fb0057d82772cb48ed896d428cc6cb3a3088667e6 SHA512 fdf1147f24785524f5e96020fcd29c32bbeef520eebf6afba32b59d7e777d586c452919478d2734c3f021e558b1147b945cdbc0833402be2b16e5af3a8e37f5f WHIRLPOOL 82778fef7d2ed7d1671d068eab641c4afb5ee7bea851b01cdc25c2ef92b2ec4f33ae1606ab94841304eef886d053e7c122352b0d0b0a95ce4b55fda339e5493a
+DIST votca-xtp-manual-1.4.pdf 1064006 SHA256 332fe5ccbbcea0c26f7542a50adbffcbb34e9aec555b67c60102094ae7119c81 SHA512 96d7f59dbcc3a6efdc297237025217d5a56d2c81e491d90680786ea4769a5ebbea379df3b06c4847307ee30accd7415e316dee4730361262f5aff73d2f5d387e WHIRLPOOL 974854581b104d0018d304452fe3d2fbfcfe4c873c3adb4c35139e0413c13aff5364538ac9521ee2e6f65cc256674ba7960d43fddd74cb78e66d893f357b8200
+EBUILD votca-xtp-1.4.1.ebuild 1622 SHA256 451f4f4041e49ddcacc0236a68c225c9ba260e11a1a7c4f16f50d3794249f7fd SHA512 69344b5ebf673b9636006e74e60b810ed193475a95588359c3c20d370048340d054ba5529e82df6d43a6d6fb742ae24c7c8e5f3adc3ba2bd58d205f10a67e14b WHIRLPOOL 6d6c51c1b3a72df9dc9566e12866c4c157531f1b861eb7c24106b89f405874a83219087e5ad14290326b1d2ce16a86d7d74eaefbbbfcb2221d17eb7959bf5832
+EBUILD votca-xtp-1.4.ebuild 1618 SHA256 d447da43e8f2fe3a933965e0a5ddd2aa927467613ac2f977b69e1aed84fc3fb2 SHA512 9388708981c3cd4469ceb7dbc4a1b67780ddc2318f1316ff5fee3824b9f7e03b27c019218af9a9c623839555b05caef32aeef37d58b2b19d643cc775a7caf363 WHIRLPOOL 0306ebeceb61c5548048ad166b70836235bec836724c10022d9003192c78a2501782fb5bf14b1e78b56d6db1e63c20d4f055604ee9e6bcc7f7efa2d2f0746bc7
+EBUILD votca-xtp-9999.ebuild 1564 SHA256 9c1b7aaad72bfde42b77984405d312b0fac520061b5277005a52363227354fa5 SHA512 1c252dd3fea745732263c9c2d284c44794b895ac44c345d0bd7c07c54c0c88f2a1bab79723a3c9f61e850b42a6dceab6790b86b346ba6885c1ef348cf64ee0b7 WHIRLPOOL c2ab78b8a3b6620e7c528315aff77b4da29bd02d00bcb13e676cb0a0bd40659578f8e0e5959e6d558260093aa4572b9b2f854fc2c526c8a1b5214c83f8166f10
+MISC ChangeLog 853 SHA256 09284565012283a07fda2ecc7e485d73fb820a02e3cba9e5006817bbf80ed6d0 SHA512 3cca7abbc0c9a6379448ad262aaab1365d3c64d9288522c6a1e79702e99735a09c59733c94e1351c25e3235019095fa7075ffc2caa5544a645ea6d520fb4037b WHIRLPOOL a0e247fad531ea96308296012b1611eb19cc22a9987e79a9f43b4221e9303bbe146e9d84a4ffd4d4c6e5800402fa2d55ed685e37641fb612fa9c1c63c10a7d54
+MISC metadata.xml 453 SHA256 5f2ab750f2eea2eb3d7372d719f0abf0daf7035aff7512c5825dd7cc6dff1b2d SHA512 892c8f84df6bd19e969b372def9a485be9121d8f7ab410b532529980298e57d0705f73fac409d8f251449cf2119dd3f28133e08d21d0e73b27d5ec0e9a3f205e WHIRLPOOL 8ac49a91cb4ffa734f0ea9c08bf80e3ace99a27eafaac2736bcb978be1bb6a77484c852ba51db181c0e1b9f61ffeba886441538685722550168d1c79530f229b
diff --git a/sci-chemistry/votca-xtp/metadata.xml b/sci-chemistry/votca-xtp/metadata.xml
new file mode 100644
index 000000000000..1b28210e37ef
--- /dev/null
+++ b/sci-chemistry/votca-xtp/metadata.xml
@@ -0,0 +1,15 @@
+<?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>
+ <upstream>
+ <remote-id type="github">votca/xtp</remote-id>
+ </upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild
new file mode 100644
index 000000000000..6f4425ac7182
--- /dev/null
+++ b/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild
@@ -0,0 +1,71 @@
+# 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"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )"
+ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS="~amd64 ~x86"
+fi
+
+DESCRIPTION="Votca excitation and charge properties module"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}[sqlite]
+ =sci-chemistry/votca-csg-${PV}"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README NOTICE CHANGELOG.md )
+
+src_configure() {
+ mycmakeargs=(
+ -DLIB=$(get_libdir)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ if use doc; then
+ if [[ ${PV} = *9999* ]]; then
+ cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" manual
+ newdoc "${S}"/manual/xtp-manual.pdf "${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
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA-CTP, J. Chem. Theo. Comp. 7, 3335-3345 (2011)"
+ einfo "https://dx.doi.org/10.1021/ct200388s"
+ einfo
+}
diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild
new file mode 100644
index 000000000000..17eef63d0d82
--- /dev/null
+++ b/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild
@@ -0,0 +1,71 @@
+# 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"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )"
+ KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS="amd64 x86"
+fi
+
+DESCRIPTION="Votca excitation and charge properties module"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}[sqlite]
+ =sci-chemistry/votca-csg-${PV}"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README NOTICE CHANGELOG.md )
+
+src_configure() {
+ mycmakeargs=(
+ -DLIB=$(get_libdir)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ if use doc; then
+ if [[ ${PV} = *9999* ]]; then
+ cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" manual
+ newdoc "${S}"/manual/xtp-manual.pdf "${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
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA-CTP, J. Chem. Theo. Comp. 7, 3335-3345 (2011)"
+ einfo "https://dx.doi.org/10.1021/ct200388s"
+ einfo
+}
diff --git a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild
new file mode 100644
index 000000000000..d2c60640d4a0
--- /dev/null
+++ b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild
@@ -0,0 +1,69 @@
+# 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"
+if [ "${PV}" != "9999" ]; then
+ SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+ doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )"
+ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+ S="${WORKDIR}/${P#votca-}"
+else
+ inherit git-r3
+ EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+ KEYWORDS=""
+fi
+
+DESCRIPTION="Votca excitation and charge properties module"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+ =sci-libs/votca-tools-${PV}[sqlite]
+ =sci-libs/votca-moo-${PV}
+ =sci-chemistry/votca-csg-${PV}
+ =sci-chemistry/votca-ctp-${PV}"
+
+DEPEND="${RDEPEND}
+ doc? (
+ app-doc/doxygen[dot]
+ dev-texlive/texlive-latexextra
+ virtual/latex-base
+ dev-tex/pgf
+ )
+ >=app-text/txt2tags-2.5
+ virtual/pkgconfig"
+
+DOCS=( README NOTICE CHANGELOG.md )
+
+src_configure() {
+ mycmakeargs=(
+ -DLIB=$(get_libdir)
+ -DBUILD_XTP_MANUAL=$(usex doc)
+ )
+ cmake-utils_src_configure
+}
+
+src_install() {
+ cmake-utils_src_install
+ 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
+}
+
+pkg_postinst() {
+ einfo
+ einfo "Please read and cite:"
+ einfo "VOTCA-CTP, J. Chem. Theo. Comp. 7, 3335-3345 (2011)"
+ einfo "https://dx.doi.org/10.1021/ct200388s"
+ einfo
+}
generated by cgit v1.2.3 (git 2.25.1) at 2024-10-01 17:54:08 +0000