diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/votca-xtp/Manifest | 2 | ||||
| -rw-r--r-- | sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild | 73 | ||||
| -rw-r--r-- | sci-chemistry/votca-xtp/votca-xtp-9999.ebuild | 19 |
3 files changed, 86 insertions, 8 deletions
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest index 320840465cea..09c0c696597d 100644 --- a/sci-chemistry/votca-xtp/Manifest +++ b/sci-chemistry/votca-xtp/Manifest @@ -1,4 +1,6 @@ DIST votca-xtp-1.4.1.tar.gz 15214413 BLAKE2B 0f6e67179e2ee1fa8ab79ca0c2d810f9867dab474b50d49316aaed33a01b5cf93a129558792fff2851b8f1b7794ab423c25e4b6f6bce6809520ff40234b14e93 SHA512 1a3f5df3dc9a7f532464ef84ff4f4f8e60b9495529f349ab5e496595e73fff8f4678b8276b2c5733dd3f692ca03220e7d0bc4a82163017572428c0d1dd5f91fd DIST votca-xtp-1.4.tar.gz 15214266 BLAKE2B 435ba1603495d904ccce20b4fa665d3a1c62fc04005ea89cf83b431240fb78f8a44f09ad619af331802e43ca3d05b20a4c6bbbb0c75360940d4f786c0030fd7a SHA512 ffc32260331862393e199f7ab643b1008ee4f800cd017f175550a079afaa20e5c929cb8599bc0c2a2328253051895de7b979f5fec044243abc680a0dc87a69b9 +DIST votca-xtp-1.5.tar.gz 14637712 BLAKE2B af04de706f0d100968928459a03b6a94a94a211b3f5bd056d123756d40760fb0ada70add429ed5b86e211dbdd3b91aa4cf12e51a260638766d04158e7b5a1201 SHA512 693f34004749edfbabcd0a19dc23b3de3c09858c7c0dfe1e420b92632397971e3687489c1074a489d4d2fd337ddc5749c419869db104c65736e7c01bf12cd140 DIST votca-xtp-manual-1.4.1.pdf 1066873 BLAKE2B 8cbd4b55b013794a19a8b5867b929b8e2d9084e6780d777b2a2bbaea23006f4f4ec5b26bd4a07c59e1c6726f23471eb1756b668636e0c4e656a0807e64197586 SHA512 fdf1147f24785524f5e96020fcd29c32bbeef520eebf6afba32b59d7e777d586c452919478d2734c3f021e558b1147b945cdbc0833402be2b16e5af3a8e37f5f DIST votca-xtp-manual-1.4.pdf 1064006 BLAKE2B e4f0c20c6d40a5f58b863258cc122e5a7cf376b7138927c0a6bdd400841c330fc013287513258f6f68609e39f0bf39b965fd099171594c5e2730fba82a2488d4 SHA512 96d7f59dbcc3a6efdc297237025217d5a56d2c81e491d90680786ea4769a5ebbea379df3b06c4847307ee30accd7415e316dee4730361262f5aff73d2f5d387e +DIST votca-xtp-manual-1.5.pdf 923211 BLAKE2B 5d2c78260365c6339753e1663d707d642dea870183386f799e8fb34517fdb69680293b77356ae00c3ee6b66053c614b7174503e2e752790a56e7dd2976b3cb0a SHA512 86079339de1cb6e3d0487ad816e86deebe6a1bddcac1f06801e3f94eca2e19b30ec61b286f13429e257aa152129f5dbb4bbbc88ac9d58bf1a9aeb1c3f430d3e0 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild new file mode 100644 index 000000000000..15a8759ad217 --- /dev/null +++ b/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild @@ -0,0 +1,73 @@ +# Copyright 1999-2019 Gentoo Authors +# 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-${PV}[sqlite] + >=dev-cpp/eigen-3.3 + ~sci-chemistry/votca-csg-${PV} + sci-libs/ceres-solver + sci-libs/libxc" + +DEPEND="${RDEPEND} + >=app-text/txt2tags-2.5 + virtual/pkgconfig" + +if [ "${PV}" != "9999" ]; then + DEPEND="${DEPEND} + doc? ( + app-doc/doxygen[dot] + dev-texlive/texlive-latexextra + virtual/latex-base + dev-tex/pgf + )" +fi + +DOCS=( README.md NOTICE CHANGELOG.md ) + +src_configure() { + [[ ${PV} = *9999* ]] && mycmakeargs=( + -DBUILD_XTP_MANUAL=$(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-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" + einfo +} diff --git a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild index 40eff61cae68..15a8759ad217 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2018 Gentoo Foundation +# Copyright 1999-2019 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -29,24 +29,27 @@ RDEPEND=" ~sci-libs/votca-tools-${PV}[sqlite] >=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-${PV} - ~sci-chemistry/votca-ctp-${PV} sci-libs/ceres-solver sci-libs/libxc" DEPEND="${RDEPEND} + >=app-text/txt2tags-2.5 + virtual/pkgconfig" + +if [ "${PV}" != "9999" ]; then + DEPEND="${DEPEND} doc? ( app-doc/doxygen[dot] dev-texlive/texlive-latexextra virtual/latex-base dev-tex/pgf - ) - >=app-text/txt2tags-2.5 - virtual/pkgconfig" + )" +fi DOCS=( README.md NOTICE CHANGELOG.md ) src_configure() { - mycmakeargs=( + [[ ${PV} = *9999* ]] && mycmakeargs=( -DBUILD_XTP_MANUAL=$(usex doc) ) cmake-utils_src_configure @@ -64,7 +67,7 @@ src_install() { 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 "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" einfo } |