diff options
Diffstat (limited to 'sci-chemistry')
49 files changed, 210 insertions, 1751 deletions
diff --git a/sci-chemistry/MDAnalysis/MDAnalysis-0.18.0-r1.ebuild b/sci-chemistry/MDAnalysis/MDAnalysis-0.18.0-r1.ebuild deleted file mode 100644 index 688fa93d394c..000000000000 --- a/sci-chemistry/MDAnalysis/MDAnalysis-0.18.0-r1.ebuild +++ /dev/null @@ -1,34 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -PYTHON_COMPAT=( python3_{6,7} ) - -inherit distutils-r1 - -DESCRIPTION="A python library to analyze and manipulate molecular dynamics trajectories" -HOMEPAGE="https://www.mdanalysis.org" -SRC_URI="mirror://pypi/M/${PN}/${P}.tar.gz" - -SLOT="0" -LICENSE="GPL-2" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" -IUSE="test" - -RDEPEND=" - dev-python/numpy[${PYTHON_USEDEP}] - dev-python/scipy[${PYTHON_USEDEP}] - sci-biology/biopython[${PYTHON_USEDEP}] - dev-python/networkx[${PYTHON_USEDEP}] - dev-python/GridDataFormats[${PYTHON_USEDEP}] - dev-python/netcdf4-python[${PYTHON_USEDEP}] - dev-python/mmtf-python[${PYTHON_USEDEP}] - dev-python/gsd[${PYTHON_USEDEP}] - dev-python/mock[${PYTHON_USEDEP}] - dev-python/duecredit[${PYTHON_USEDEP}] -" -BDEPEND="${RDEPEND} - test? ( dev-python/nose[${PYTHON_USEDEP}] )" - -RESTRICT="!test? ( test )" diff --git a/sci-chemistry/MDAnalysis/MDAnalysis-1.0.0.ebuild b/sci-chemistry/MDAnalysis/MDAnalysis-1.0.0.ebuild new file mode 100644 index 000000000000..bf88aac47200 --- /dev/null +++ b/sci-chemistry/MDAnalysis/MDAnalysis-1.0.0.ebuild @@ -0,0 +1,37 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +PYTHON_COMPAT=( python3_{6..9} ) + +inherit distutils-r1 + +DESCRIPTION="A python library to analyze and manipulate molecular dynamics trajectories" +HOMEPAGE="https://www.mdanalysis.org" +SRC_URI="mirror://pypi/M/${PN}/${P}.tar.gz" + +SLOT="0" +LICENSE="GPL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="test" + +RDEPEND=" + >=dev-python/numpy-1.13.3[${PYTHON_USEDEP}] + >=dev-python/scipy-1.0.0[${PYTHON_USEDEP}] + >=sci-biology/biopython-1.71[${PYTHON_USEDEP}] + >=dev-python/networkx-1.0[${PYTHON_USEDEP}] + >=dev-python/GridDataFormats-0.4.0[${PYTHON_USEDEP}] + >=dev-python/joblib-0.12[${PYTHON_USEDEP}] + >=dev-python/matplotlib-1.5.1[${PYTHON_USEDEP}] + dev-python/netcdf4-python[${PYTHON_USEDEP}] + >=dev-python/mmtf-python-1.0.0[${PYTHON_USEDEP}] + >=dev-python/gsd-1.9.3[${PYTHON_USEDEP}] + dev-python/mock[${PYTHON_USEDEP}] + dev-python/duecredit[${PYTHON_USEDEP}] + >=dev-python/six-1.4.0[${PYTHON_USEDEP}] + >=dev-python/tqdm-4.43.0[${PYTHON_USEDEP}] +" +BDEPEND="${RDEPEND}" + +distutils_enable_tests nose diff --git a/sci-chemistry/MDAnalysis/Manifest b/sci-chemistry/MDAnalysis/Manifest index a9f769d9da07..6195949069ae 100644 --- a/sci-chemistry/MDAnalysis/Manifest +++ b/sci-chemistry/MDAnalysis/Manifest @@ -1,3 +1,3 @@ -DIST MDAnalysis-0.18.0.tar.gz 11085390 BLAKE2B 70b5530a0800370fbee2805d8c4cb495f2e339b29c13c0a2442e3310c1b941ccf459a19d0a490c47a28b77ffeeaca581100ef06b7196cb9fcdb1b71d5d0c871f SHA512 b235471c04ab2e117fe25e972d88a6245b1641f96d30eafd2f68949c8af8c1360eed49b1ec9960d8c386c0bbca8b3749cec322eb19f9975f15225983af0f5819 -EBUILD MDAnalysis-0.18.0-r1.ebuild 925 BLAKE2B 013879930fd02094967db072867f5d38b481ccd8112f787590be32d1e73b8cfa1726d58d3bbf206d5341285316283865779023cfd71c8d9cce7e634b2b4cddfd SHA512 9ed907cce72e7b9a416a2eae4d2bd7219f582c37278c49d4523d79aa151718a2af19f406a99f03fa1a44a58396de80e61d309c8294e198721a9d7dcc98f84667 +DIST MDAnalysis-1.0.0.tar.gz 19552874 BLAKE2B dab625a898d71a67a37ac5b58eb23ded9487f475e3c76f6c335a0ed5b32a43785d0473d089fcfc56c07263d82248bf5ee7b50c513441b10fc97f97b49411cc5f SHA512 4a001f45695308dd5f296bd2850d5d585c065e6b0f55efca65d91e452d78c85f13fd614eca0176a8d330e14a1c9e8ccbb919c3d4ae995b1945d09dc3ad687195 +EBUILD MDAnalysis-1.0.0.ebuild 1115 BLAKE2B 7bb08f7238c29fc2c5bcf3e6d46975c34581511b3b219b68e40de6efaedb9176974f992323230cb83142392c5c26994e3858ccd124e5c833ed7a044903d5d338 SHA512 b6a1be88aa44deb9d8db1277caed9242e738500cda86953674ad33c6943bad0227b2c1605f368fc25b7f3c9a9c2eaeb5810e1e0c32474d6066590511bdc10697 MISC metadata.xml 496 BLAKE2B 1b6faf13663ab39bbb2c5b123f67cd7688c188459133d77411c857bd901f8133f9791d8c54e8fe7dc84e8150187b6562f297e706d36e167b3c20cf7df6e6a682 SHA512 674265a9bdb74cc5d4b059ce2b33cdba84bee097bb5940b3cc55cfdc6b74de5f28a4cfa34e9f0fd4db5d3c336a6f7b3be39235c2d9697d5adf9c7311e348d8a1 diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz Binary files differindex 52423b6c7ad3..45996a4e83e1 100644 --- a/sci-chemistry/Manifest.gz +++ b/sci-chemistry/Manifest.gz diff --git a/sci-chemistry/avogadro2/Manifest b/sci-chemistry/avogadro2/Manifest index c47e8dd7bad9..ac432449d753 100644 --- a/sci-chemistry/avogadro2/Manifest +++ b/sci-chemistry/avogadro2/Manifest @@ -1,6 +1,3 @@ -AUX avogadro2-1.90.0_p20180211-qt-5.11b3.patch 1134 BLAKE2B ff96a5b19d17768de242490e555679270d568ce41b321e549e88986c66c931e7275c88697ee71600cdab7990f473f6c214f903771754d292ff0766874a82f810 SHA512 5362a64709127b30656f1f7830d902ac00291cdf39160c4639f121568666fe1249f2f92c9378f75b2fc6cf44cecf74e92e207b73c029a9c9d997ac852f02ed86 -DIST avogadro2-1.90.0_p20180211.tar.gz 1099312 BLAKE2B fbf8e2006c46114632587615b48ac130e45a46ce2859a9c34270714091bc8397d9d7a93c3166bf58833f100e3e40afd1962012e479a8f92ba8ff9078200d51c5 SHA512 db9b0983d2161df493138ddf18c5dbda54cf2f8b75ebc944f1f57dab0f1e2048582362e5f46a78b1610aba080aaac8a66d2b2b71db748e031ffde306d3609856 DIST avogadro2-1.93.0.tar.gz 2905461 BLAKE2B db51e4574fdf2a31657b8bef7b06eb0d563484deaae1a6d75649187d6f5fd7b02a99506cfb850e09792555d7c27d9937d0df0f7172fafc3ddcbccaa7502c5bb6 SHA512 8e4e15b6c2d1935f8c585c83761b28a6397bc1dc22cd5f66464d59dd25327b1cffec809af492586be4b56793448f94f9375c16e8a4c4969f7b8f2591049cc5fc -EBUILD avogadro2-1.90.0_p20180211.ebuild 1273 BLAKE2B b0f9d795978e059158ae4929cdbe97425f58f84da99f67407b858e0b59672d35dbd83864d0e08d23fd0f3a1cb7d7ef70f9db0475e94e7b6a837f376313b9209e SHA512 d790a4f9c61937bf832c48ee7551ca9e63061732507e771d6ad9cf9b024da318ae83b7879f344360aff60a98473791cb741264c5cc73e4f930a8a3256fb65970 EBUILD avogadro2-1.93.0.ebuild 1224 BLAKE2B 13b6f9bb19f20fb638cae69b4dd556563b749935a79735a4ad55fdcafe0b590320c6040bf8d147cfa657b7c79560fcb40c13993343bf54ecd750da707c23f142 SHA512 c27577dce2314671c15c47d9dfd4b1c0288503d418cb43b22dfa6c240e70c17f21d99f91915a6d6bd1d529426f7f99843954b69d24f08c42e90ecf6fec9b1846 MISC metadata.xml 513 BLAKE2B f721104691759eb8a87d9cb6dd56bef45ac151e180caa68376406274a57df6c04e3fec6ba6d7e2aabf4355356002d27dd92e5b850c55103b3b23340d9b64d891 SHA512 4209c0681f7055b240f1054a10d58d5c22dca467903096ab1f5eb1b8cf276990f694b2033b4e9b4e4838cce65dd7c7660633079764248f394e32ece0048f09a0 diff --git a/sci-chemistry/avogadro2/avogadro2-1.90.0_p20180211.ebuild b/sci-chemistry/avogadro2/avogadro2-1.90.0_p20180211.ebuild deleted file mode 100644 index 8345cd9619e5..000000000000 --- a/sci-chemistry/avogadro2/avogadro2-1.90.0_p20180211.ebuild +++ /dev/null @@ -1,61 +0,0 @@ -# Copyright 1999-2018 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -MY_PN=avogadroapp -COMMIT=d5e1f827be7e9d1cc6755fd68a2b42b0b1d2ec32 -inherit cmake-utils xdg-utils - -DESCRIPTION="Advanced molecule editor and visualizer 2" -HOMEPAGE="https://www.openchemistry.org/" -SRC_URI="https://github.com/OpenChemistry/${MY_PN}/archive/${COMMIT}.tar.gz -> ${P}.tar.gz" - -SLOT="0" -LICENSE="BSD GPL-2+" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" -IUSE="doc rpc test vtk" - -RDEPEND=" - dev-qt/qtcore:5 - dev-qt/qtgui:5 - dev-qt/qtwidgets:5 - >=sci-libs/avogadrolibs-${PV}[qt5,vtk?] - sci-libs/hdf5:= - rpc? ( sci-chemistry/molequeue ) -" -DEPEND="${DEPEND} - dev-cpp/eigen:3 - test? ( dev-qt/qttest:5 ) -" - -RESTRICT="test" - -S="${WORKDIR}/${MY_PN}-${COMMIT}" - -PATCHES=( "${FILESDIR}/${P}-qt-5.11b3.patch" ) - -src_prepare() { - cmake-utils_src_prepare - sed -e "/LICENSE/d" -i CMakeLists.txt || die -} - -src_configure() { - local mycmakeargs=( - -DBUILD_DOCUMENTATION=$(usex doc) - -DAvogadro_ENABLE_RPC=$(usex rpc) - -DENABLE_TESTING=$(usex test) - -DUSE_VTK=$(usex vtk) - ) - cmake-utils_src_configure -} - -pkg_postinst() { - xdg_mimeinfo_database_update - xdg_desktop_database_update -} - -pkg_postrm() { - xdg_mimeinfo_database_update - xdg_desktop_database_update -} diff --git a/sci-chemistry/avogadro2/files/avogadro2-1.90.0_p20180211-qt-5.11b3.patch b/sci-chemistry/avogadro2/files/avogadro2-1.90.0_p20180211-qt-5.11b3.patch deleted file mode 100644 index 1e7a23f0b54e..000000000000 --- a/sci-chemistry/avogadro2/files/avogadro2-1.90.0_p20180211-qt-5.11b3.patch +++ /dev/null @@ -1,34 +0,0 @@ -From 2c70d9bf7248d8da7691a5830ba6a0972fd9eea7 Mon Sep 17 00:00:00 2001 -From: Andreas Sturmlechner <asturm@gentoo.org> -Date: Tue, 17 Apr 2018 11:57:32 +0200 -Subject: [PATCH] Fix build with Qt 5.11_beta3 (dropping qt5_use_modules) - ---- - avogadro/CMakeLists.txt | 4 ++-- - 1 file changed, 2 insertions(+), 2 deletions(-) - -diff --git a/avogadro/CMakeLists.txt b/avogadro/CMakeLists.txt -index 115b798..f564eb5 100644 ---- a/avogadro/CMakeLists.txt -+++ b/avogadro/CMakeLists.txt -@@ -16,7 +16,7 @@ if(MSVC) - endif() - - # Find the Qt components we need. --find_package(Qt5 COMPONENTS Widgets Network REQUIRED) -+find_package(Qt5 REQUIRED COMPONENTS Concurrent Widgets Network CONFIG) - - configure_file(avogadroappconfig.h.in avogadroappconfig.h) - -@@ -88,7 +88,7 @@ endif() - - add_executable(avogadro WIN32 MACOSX_BUNDLE - ${avogadro_srcs} ${ui_srcs} ${rcc_srcs}) --qt5_use_modules(avogadro Widgets Network Concurrent) -+target_link_libraries(avogadro Qt5::Widgets Qt5::Network Qt5::Concurrent) - if(WIN32) - set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} /NODEFAULTLIB:MSVCRTD") - target_link_libraries(avogadro Qt5::WinMain) --- -2.17.0 - diff --git a/sci-chemistry/bodr/Manifest b/sci-chemistry/bodr/Manifest index 7e54019fd82e..d3f4c0ae9af1 100644 --- a/sci-chemistry/bodr/Manifest +++ b/sci-chemistry/bodr/Manifest @@ -1,5 +1,3 @@ DIST bodr-10.tar.bz2 225671 BLAKE2B cda3d66da530cb28898389080807c4ed8602bb8871ee9e9ff75ba4a7a40ee676308539adb26d61b3361b53f37c099fa784438def9b768828a941c3693c7315a2 SHA512 a3e0e7195914938d8824127aa4777c4054c302ef7811d82d1e012d9be5d7a13d7f2225d4216f4a30ae7dbf70eb3b0b38571c3ee0dbe1d97af15f04171dd51bec -DIST bodr-9.tar.bz2 210548 BLAKE2B 91efe4e216c0b07378e69739925fe603a091cc29551b85461dc146d8ba5d855bd33f1432cb159a52f2520cbda8c5228b93c90a23497ca6262f705852fc886c92 SHA512 5bcdd682729e11a0bc48f9306262e03fa2a3ca3a805633c2b40d7f94608ce6e2e778cc89ed0c57ec3bf6105c2f759204e158ac6f29c9e6ee3aa37190f8f0d772 EBUILD bodr-10.ebuild 585 BLAKE2B 645d4a136eebe975101b4b4b87e19db89157f62983c146d5891bb803205d175b96734962236192da71cbcaeb54ee5338b38b26d068519c28db9f39acb06882f2 SHA512 8faf4644cc5ec6afbca8fec153262db33a0e9804cc711d48a4a2a5ca48ff08d6dc74ffd7aacc7ca7a9006b1093d6522bd3988e25f8b8cdb3cdff9a42a1b0e508 -EBUILD bodr-9-r1.ebuild 585 BLAKE2B 645d4a136eebe975101b4b4b87e19db89157f62983c146d5891bb803205d175b96734962236192da71cbcaeb54ee5338b38b26d068519c28db9f39acb06882f2 SHA512 8faf4644cc5ec6afbca8fec153262db33a0e9804cc711d48a4a2a5ca48ff08d6dc74ffd7aacc7ca7a9006b1093d6522bd3988e25f8b8cdb3cdff9a42a1b0e508 MISC metadata.xml 691 BLAKE2B 1cb2f68315ca1fc3ee1576ea5f13ffbac8ac3552090eac4ed36b85a7411e5d456da29f38627b1c36552d37e9a260a36ae62bd314b3b735c505931f2f9302c899 SHA512 40092a5f0956a1fb3ab8fcad065fbb3d3549d97c5687acf26fe68f07754ff4909b7c6bc84dcb2e097ab5637fecd11f7057026967fd86b4302a5a6f718cea3e1c diff --git a/sci-chemistry/bodr/bodr-9-r1.ebuild b/sci-chemistry/bodr/bodr-9-r1.ebuild deleted file mode 100644 index 4a8ecabc18c3..000000000000 --- a/sci-chemistry/bodr/bodr-9-r1.ebuild +++ /dev/null @@ -1,26 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=5 - -DESCRIPTION="The Blue Obelisk Data Repository listing element and isotope properties" -HOMEPAGE="https://sourceforge.net/projects/bodr" -SRC_URI="mirror://sourceforge/${PN}/${P}.tar.bz2" - -LICENSE="MIT" -SLOT="0" -KEYWORDS="~amd64 ~x86 ~ppc-macos" -IUSE="" - -DEPEND="dev-libs/libxslt" -RDEPEND="" - -DOCS=( "THANKS" "AUTHORS" "README" "ChangeLog" ) - -src_prepare() { - sed -i -e "s/COPYING//g" Makefile.* || die -} - -src_configure() { - econf --docdir="${EPREFIX}"/usr/share/doc/${PF} -} diff --git a/sci-chemistry/chemex/Manifest b/sci-chemistry/chemex/Manifest index 82d5059b60d1..0e0fa05b694f 100644 --- a/sci-chemistry/chemex/Manifest +++ b/sci-chemistry/chemex/Manifest @@ -1,6 +1,3 @@ -AUX chemex-2018.10.2-tests-package.patch 418 BLAKE2B 7547e44f73bba8f48dda46e1867cff75a4343b26732b59b011470a7a8143bc0b17c7a7f87d97672239b679406fc54662d68f04e2b1548adddd723ecced954205 SHA512 5e3c58ab4ba271672381308177c462e0813a2e43ced602090b527d99be3e3f38f53f822cfe62ed8f841a16f4c04a933f4ed08d2e71c04777745298e3354bfb4a -DIST chemex-2018.10.2.tar.gz 546575 BLAKE2B c36ae3bc152459844633276ab286b6f750ed5b2538c4289ceb75de9a081ad74fe346a79357fd6fc2f8972722b3520473262c4d623e46d6a4b30395962164a51f SHA512 f8ed017c0881ea9188e150456827e2c6302bdfe546c8058bd0261e43d941fbd1ac9e6abf1621d82107a4f6bd4e9aa4bc70c46e42dc98eabf2dba45a4fa78f77e DIST chemex-2018.10.3.tar.gz 546696 BLAKE2B d283cfb94118686f1974780249641e0ea6f86cdb854c4a256897e361a300a94506813a5035ee2f300fca13263e8452b77e7a0817436cbd620ba16d801a541af7 SHA512 784bd03b354724d6aa52d663c6f661f865d4ef7ca345573bc8aae9ef63e5dbb3e65abba364de3ff441b78adfa588344c718809c5880b3fc70d8ed24be06a0826 -EBUILD chemex-2018.10.2.ebuild 1157 BLAKE2B 53801ad283382f7d1edb55611c0d8696c1c40e2cf2c6074f5a3feb2bc4c7b378cd567a4a8cd458143f7ecba2decb1c50818ec3b0a36e998805b411da20979708 SHA512 d214a52e33a8b47a16c2f43b228855d96f8bcf62fa66dc0956a13e4498e64aa338b1c623d28b329599026b913a598ed3353f31bc51f1d46b526d213600a406a7 EBUILD chemex-2018.10.3.ebuild 1053 BLAKE2B 4f4e380c52f45f435168c506e77a02404c385c0ead97b281583a440d8c2f7e0791698ffb47acda20e8d97f6bd2aeb1f098f94afb8ecc39f08f8ab9f3a59b4202 SHA512 9edf9f46e4fa5fd2ced2cbbea6f92c64da9bd24f94369d54359a6e72d13e590918f7506cd2ddd03c53e28ba45161ef6e0f825befb4bbdc90252b2cface229d42 MISC metadata.xml 216 BLAKE2B 0fbfa16661345362ff89f87adc0bb42fc5f5c9145cdedb36f3f537b39af4023b91c4dfb0d8e83a4f9ac963141f594ba8ae678371c338d992a96e02c11fd84195 SHA512 628a69805356b7458edaa2297901224178b016477a937f77e692a78ce3e7a0b6d2d7b4c4b7e70d0185d7112e6a59a5131e07d8c950e90b9c8722471d7511afc6 diff --git a/sci-chemistry/chemex/chemex-2018.10.2.ebuild b/sci-chemistry/chemex/chemex-2018.10.2.ebuild deleted file mode 100644 index b73bd7a2fa61..000000000000 --- a/sci-chemistry/chemex/chemex-2018.10.2.ebuild +++ /dev/null @@ -1,47 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 -DISTUTILS_SINGLE_IMPL="yes" -DISTUTILS_USE_SETUPTOOLS=rdepend -PYTHON_COMPAT=( python3_{6..8} ) - -inherit distutils-r1 - -DESCRIPTION="Program to fit chemical exchange induced shift and relaxation data" -HOMEPAGE="https://github.com/gbouvignies/chemex" -SRC_URI="https://github.com/gbouvignies/chemex/archive/${PV}.tar.gz -> ${P}.tar.gz" - -SLOT="0" -LICENSE="BSD" -KEYWORDS="~amd64" -IUSE="test" -RESTRICT="!test? ( test )" - -RDEPEND=" - $(python_gen_cond_dep ' - >=dev-python/asteval-0.9.11[${PYTHON_MULTI_USEDEP}] - >=dev-python/lmfit-0.9.11[${PYTHON_MULTI_USEDEP}] - >=dev-python/matplotlib-1.1[${PYTHON_MULTI_USEDEP}] - dev-python/numpy[${PYTHON_MULTI_USEDEP}] - dev-python/setuptools_scm[${PYTHON_MULTI_USEDEP}] - >=dev-python/scipy-0.11[${PYTHON_MULTI_USEDEP}] - ') -" -DEPEND="${RDEPEND}" - -S="${WORKDIR}/ChemEx-${PV}" - -PATCHES=( - # https://github.com/gbouvignies/ChemEx/issues/44 - "${FILESDIR}"/${P}-tests-package.patch -) - -src_prepare() { - export SETUPTOOLS_SCM_PRETEND_VERSION="${PV}" - distutils-r1_src_prepare -} - -python_test() { - py.test -v -v || die -} diff --git a/sci-chemistry/chemex/files/chemex-2018.10.2-tests-package.patch b/sci-chemistry/chemex/files/chemex-2018.10.2-tests-package.patch deleted file mode 100644 index d743c969a925..000000000000 --- a/sci-chemistry/chemex/files/chemex-2018.10.2-tests-package.patch +++ /dev/null @@ -1,11 +0,0 @@ ---- a/setup.py~ 2019-03-12 21:45:04.000000000 +0100 -+++ b/setup.py 2020-06-07 11:36:28.052241913 +0200 -@@ -21,7 +21,7 @@ - "Programming Language :: Python :: 3.7", - ], - keywords="nmr protein dynamics chemical exchange cpmg cest relaxation data fitting", -- packages=find_packages(), -+ packages=find_packages(exclude=['tests']), - install_requires=[ - "numpy>=1.0", - "scipy>=1.0", diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index d839baa00632..d3a5325bddf9 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -1,23 +1,22 @@ AUX gromacs-2020_beta1-pytest.patch 630 BLAKE2B 1036e06589c24459006f0b579ee89c9d9c4623c7ca32fae90b21646db13280549a23cad717ef7481b03cbf9f2629b6804c0727d4b8c7f3274d0463d2735f976a SHA512 b5880d3a21635892d52b2ac09cbf456194a3db0fa0676bbdd2c2500964da89fbb7f4ebed7ac7843304159bf11f44e279eb505b2af8833127d2e21f10cb254c1e DIST gromacs-2018.8.tar.gz 29913703 BLAKE2B 8780032305928067fbfe1559efe9eedc4d47e27ab2f6ab54d6dba39edfcbeefbee4673d8910009048a850620b5a08ba8feb622db652c439cfa50a149ec5f0015 SHA512 6717895942f2ab7b54019511ed2aebadadde8e96d3c4b7414bb9168ffe418432d2dee330192e199f7b9d2f665c71f5d4f1ef0911aa7243d525a2ca182ef5b122 -DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b46f464cf1256deb48335433d92ef1b315f5534cdec9f766ae928a71361b5a4dd4a4def638269eb260ff98dbbe8bb SHA512 fdd177e4dfd29629b72bfbb4d61ff7bcdb37279f534883a9df8fd57569212fe1e9f8b8c9cec347fcc607539f31412d604d11ee3c0eb797251960435962b1bec6 DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8 DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9e65234b9459b71471827032654acacb58ed6ae87ec6e0e593a0acd799683cc4461b06cc883b089d740708619345e SHA512 0c56f058741af70660baf0177724ec940dd984c05ea141ede91ee51ce3744f76d00e31bdb5db907e46fa1639de5dca637b3ace26e89f908c2e74c69f0c21ed3a -DIST gromacs-2021-beta3.tar.gz 30138154 BLAKE2B 4abea01663c743f70489f6fb874802496605ab1a9bc08f09547409fde370b0388fab826e0d2492e5447654bcb1ae9e5cf22fcdf5e2bd2306e83868b62ef9ec1f SHA512 f36799c5538b0c04d7406a2886c29a95593481e06835885fcd9de2d668a68015d2aeb7865f3050cc0451b1aac37b25b5d41b0b227ac9a33067322cc7ef9ce1c2 +DIST gromacs-2020.5.tar.gz 29148909 BLAKE2B ea439ae95d4af67a77d53182f7ddab702799edab8527c1b6ad20625d21a81f3e3c0cc699fa0b656625bffcca0bdd5a1e104aea4f592ee2db92b4f1a460ad0e80 SHA512 fe38fda36d31aef5ce01a3dbc29c9f50d3cc05b20bb34a9a8f10fda5aecde4f93ca8a3f85433139e1bb88fc23d77916a4aff5a292abaa528bd0e6138e84cba18 +DIST gromacs-2021-rc1.tar.gz 30141045 BLAKE2B 7fca2e8097be35bae3d35aa54d2793e6fa06181a471092930cc21333a11fec97a717e01ea2be494540df05687c06d25d9d2ad8308ac0913fbcfd94b72d380939 SHA512 74512ee4847b114ce6c4420f9b61af067ff9716a2c616d53cf66c6f47c8eb41ed5c566553c16392b5dc233386f1eeade892cb9e01cc9724199cef06ffa794869 DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5 -DIST manual-2019.5.pdf 12702361 BLAKE2B cb80429a59019b190115bf2af689c0df23b0fec6e41a9ebc9eba20977d1b06eed79044c906c41228883767f673140e15d3a5ef947a0c1ec4fe84012089f4fa91 SHA512 baf27961b87e6120c49abc9dc58e25d12a15588b4ac787e1a086748d488692d4a1262229ac66e550d3cca3a6042545fb6ec472a2c98d6a8698b7a18b4397f605 DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb -DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036 DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978 -DIST regressiontests-2021-beta3.tar.gz 48513481 BLAKE2B b39685e7a43dbcd83c0ffc28b15e3aca5c82c18dd817c543262787ac40466c88f72c2a350fd3e945d62e1f9ef6f938db916650315612a5d1e27d4c6b70f8d5e2 SHA512 183bebf3c44805efa5a90ae8b7a34d701ffbe3a5c5b37e80359cbdf61c8492fbe6ca24f10575b8e8061aa1ae38f2a3ea1bac8b723503b1b6ab706faeace9e411 +DIST regressiontests-2020.5.tar.gz 48541167 BLAKE2B 81f0505090203c970178ca4eba8dfd54d942a20970525cad954833481cd79141fa33fc97e8940ca83cee104ef6b017bc0f7bbed9eddc620a86c818760b3fc261 SHA512 aba67542ed00145cae8de040e4a9074a8a359a529135180e6083b2330934962302349d382d6626bddc6971ae6d44e09c8ea44d5df55ca5fcd038055a1c3e5cc3 +DIST regressiontests-2021-rc1.tar.gz 48512759 BLAKE2B 721c495993ded1dd61242014b5dd6bc08be18cebb1c1dd2404b1837bba451189e16cd52c94e842e6052703ec0a2638149ffa7b55b836ee11fcb4378b8e58628a SHA512 41171d1f6e394b10ff426bc0e354cfedc577f75825fc2c31a67761365498a1f2e35e97d66231dd8742a8d836e77e4512dba4238ef0319c9075cfe4231e721b1e EBUILD gromacs-2018.8.ebuild 6948 BLAKE2B f7258bdf69131e6eff444b9025573822828e7c073086af2a7b6d59b0e140033e1c6ae5a2bb3d3827cae5e52240366dd53fbac03a447b112993d72ddaf0230793 SHA512 274386cdd1b0b14a16cb785e4399104dc2f7a21718f88ed6fd96117b6606f3249159733dc7eb8afb8def3935f43f026444014f1a64f4ff8ea0af1d4a4fb0155c -EBUILD gromacs-2019.5-r1.ebuild 7269 BLAKE2B 0767855a053171fbeab635ef2c90725df443d78b4c250cb8ec39ac8e7cc2b77550ca33916db655d08d17bcf9258b47a0f98af07c5f3e391cb82ee3fe501a3058 SHA512 69ca23a3b9599e5f55444e19a7478eb48ea0d48f9bbb98c6f9d237757dac008e5b62868cfe374540a902792b458c1f961e47a1b4bb4545ce412a04e54bcb6599 EBUILD gromacs-2019.6.ebuild 7269 BLAKE2B 0767855a053171fbeab635ef2c90725df443d78b4c250cb8ec39ac8e7cc2b77550ca33916db655d08d17bcf9258b47a0f98af07c5f3e391cb82ee3fe501a3058 SHA512 69ca23a3b9599e5f55444e19a7478eb48ea0d48f9bbb98c6f9d237757dac008e5b62868cfe374540a902792b458c1f961e47a1b4bb4545ce412a04e54bcb6599 EBUILD gromacs-2020.4.ebuild 9806 BLAKE2B 01135db92a8255edf64ef01e1c2318834b229186eec17ca36150767d97a65caaff42a09647b773150df99dcd85c9507424ea4b40366190d7a2e097ea6686f52a SHA512 4f66f1936eb632a50b06ec1c6662767e65a51ef17b816f321c6e8cce00a8926c537b4ae3ba50f7edf7b3679b1b8ebb2d683a84404f418be8b33e53ae6e9e2c94 +EBUILD gromacs-2020.5.ebuild 9809 BLAKE2B 63ecf9c00c5d8a67b1378fe24e82a18be87a67c2584baee0daece7e6583aa795be408db0f5c8acf10d136b5003c127b2fef3cfea6624c4951b3d4919a37ee098 SHA512 4f2e53f171f46b8be3372ca4a04b893ea78a81e7241792ae402b75e8a3619aaa8956e5684dc30247e3f19fe01b2b0319b8117b48042cddd9304e57f535b110bc EBUILD gromacs-2020.9999.ebuild 9809 BLAKE2B 63ecf9c00c5d8a67b1378fe24e82a18be87a67c2584baee0daece7e6583aa795be408db0f5c8acf10d136b5003c127b2fef3cfea6624c4951b3d4919a37ee098 SHA512 4f2e53f171f46b8be3372ca4a04b893ea78a81e7241792ae402b75e8a3619aaa8956e5684dc30247e3f19fe01b2b0319b8117b48042cddd9304e57f535b110bc EBUILD gromacs-2021.9999.ebuild 9982 BLAKE2B 5430b1a73a326a7e69a6193cbcf68195cde80250edfdec33038936318346a02d08fa58fc3bbdb4bf669805be33cfe7156916cfa6479069862bd2a75c4c94fdb5 SHA512 397714718f92fdcce12a6b409a6cc5375720eee92645d38c4580bd522192322ad1ca574fb831a0cbc5c4bca2cb7652a66089f6ebb876c299f8d8ce84f7a2004a -EBUILD gromacs-2021_beta3.ebuild 9982 BLAKE2B 5430b1a73a326a7e69a6193cbcf68195cde80250edfdec33038936318346a02d08fa58fc3bbdb4bf669805be33cfe7156916cfa6479069862bd2a75c4c94fdb5 SHA512 397714718f92fdcce12a6b409a6cc5375720eee92645d38c4580bd522192322ad1ca574fb831a0cbc5c4bca2cb7652a66089f6ebb876c299f8d8ce84f7a2004a +EBUILD gromacs-2021_rc1.ebuild 9982 BLAKE2B 5430b1a73a326a7e69a6193cbcf68195cde80250edfdec33038936318346a02d08fa58fc3bbdb4bf669805be33cfe7156916cfa6479069862bd2a75c4c94fdb5 SHA512 397714718f92fdcce12a6b409a6cc5375720eee92645d38c4580bd522192322ad1ca574fb831a0cbc5c4bca2cb7652a66089f6ebb876c299f8d8ce84f7a2004a EBUILD gromacs-9999.ebuild 9982 BLAKE2B 5430b1a73a326a7e69a6193cbcf68195cde80250edfdec33038936318346a02d08fa58fc3bbdb4bf669805be33cfe7156916cfa6479069862bd2a75c4c94fdb5 SHA512 397714718f92fdcce12a6b409a6cc5375720eee92645d38c4580bd522192322ad1ca574fb831a0cbc5c4bca2cb7652a66089f6ebb876c299f8d8ce84f7a2004a MISC metadata.xml 1173 BLAKE2B 768befbbd08adbd39f92bb715798a7ff8d0559bb3dfc3bf58c282ae687d4946f06b32c5a75544dcc33b83e5a874538712021c8ecbee5a989a6f045d752ab359b SHA512 24363e3136b7c81288798ac01f779cf9c06c32482c0b5acd6d1c5f2a66733ddfdf35de661cedb6a23e1a5de08c012b79e6d2903172aee139a675897e5c72e7d3 diff --git a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.5.ebuild index da2db70a9742..bf0d38276e23 100644 --- a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2020.5.ebuild @@ -5,13 +5,25 @@ EAPI=7 CMAKE_MAKEFILE_GENERATOR="ninja" -inherit bash-completion-r1 cmake cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils - -SRC_URI=" - http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz - doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf ) - test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" -KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos" +PYTHON_COMPAT=( python3_{6,7,8,9} ) + +DISTUTILS_SINGLE_IMPL=1 + +inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils + +if [[ $PV = *9999* ]]; then + EGIT_REPO_URI=" + https://gitlab.com/gromacs/gromacs.git + https://github.com/gromacs/gromacs.git + git://git.gromacs.org/gromacs.git" + [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" + inherit git-r3 +else + SRC_URI=" + http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz + test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" + KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" +fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -23,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" -IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}" +IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -41,10 +53,21 @@ CDEPEND=" mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) ${PYTHON_DEPS} + !sci-chemistry/gmxapi " BDEPEND="${CDEPEND} virtual/pkgconfig - " + doc? ( + app-doc/doxygen + $(python_gen_cond_dep ' + dev-python/sphinx[${PYTHON_MULTI_USEDEP}] + ') + media-gfx/mscgen + media-gfx/graphviz + dev-texlive/texlive-latex + dev-texlive/texlive-latexextra + media-gfx/imagemagick + )" RDEPEND="${CDEPEND}" REQUIRED_USE=" @@ -58,7 +81,11 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -S="${WORKDIR}/${PN}-${PV/_/-}" +if [[ ${PV} != *9999 ]]; then + S="${WORKDIR}/${PN}-${PV/_/-}" +fi + +PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" ) pkg_pretend() { [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" @@ -66,6 +93,24 @@ pkg_pretend() { die "Please switch to an openmp compatible compiler" } +pkg_setup() { + python-single-r1_pkg_setup +} + +src_unpack() { + if [[ ${PV} != *9999 ]]; then + default + else + git-r3_src_unpack + if use test; then + EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ + EGIT_BRANCH="${EGIT_BRANCH}" \ + EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ + git-r3_src_unpack + fi + fi +} + src_prepare() { #notes/todos # -on apple: there is framework support @@ -88,18 +133,44 @@ src_prepare() { fi DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" + + # try to create policy for imagemagik + mkdir -p ${HOME}/.config/ImageMagick + cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF + <?xml version="1.0" encoding="UTF-8"?> + <!DOCTYPE policymap [ + <!ELEMENT policymap (policy)+> + !ATTLIST policymap xmlns CDATA #FIXED ''> + <!ELEMENT policy EMPTY> + <!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED + name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED + stealth NMTOKEN #IMPLIED value CDATA #IMPLIED> + ]> + <policymap> + <policy domain="coder" rights="read | write" pattern="PS" /> + <policy domain="coder" rights="read | write" pattern="PS2" /> + <policy domain="coder" rights="read | write" pattern="PS3" /> + <policy domain="coder" rights="read | write" pattern="EPS" /> + <policy domain="coder" rights="read | write" pattern="PDF" /> + <policy domain="coder" rights="read | write" pattern="XPS" /> + </policymap> + EOF } src_configure() { local mycmakeargs_pre=( ) extra fft_opts=( ) - #go from slowest to fastest acceleration - local acce="None" - use cpu_flags_x86_sse2 && acce="SSE2" - use cpu_flags_x86_sse4_1 && acce="SSE4.1" - use cpu_flags_x86_fma4 && acce="AVX_128_FMA" - use cpu_flags_x86_avx && acce="AVX_256" - use cpu_flags_x86_avx2 && acce="AVX2_256" + if use custom-cflags; then + #go from slowest to fastest acceleration + local acce="None" + use cpu_flags_x86_sse2 && acce="SSE2" + use cpu_flags_x86_sse4_1 && acce="SSE4.1" + use cpu_flags_x86_fma4 && acce="AVX_128_FMA" + use cpu_flags_x86_avx && acce="AVX_256" + use cpu_flags_x86_avx2 && acce="AVX2_256" + else + strip-flags + fi #to create man pages, build tree binaries are executed (bug #398437) [[ ${CHOST} = *-darwin* ]] && \ @@ -137,6 +208,7 @@ src_configure() { -DGMX_OPENMP=$(usex openmp) -DGMX_COOL_QUOTES=$(usex offensive) -DGMX_USE_TNG=$(usex tng) + -DGMX_BUILD_MANUAL=$(usex doc) -DGMX_HWLOC=$(usex hwloc) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" @@ -165,11 +237,13 @@ src_configure() { -DGMX_MPI=OFF -DGMX_THREAD_MPI=$(usex threads) -DGMXAPI=$(usex gmxapi) + -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) "${opencl[@]}" "${cuda[@]}" "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" -DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" + -DGMX_PYTHON_PACKAGE=$(usex python) ) BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure [[ ${CHOST} != *-darwin* ]] || \ @@ -201,6 +275,17 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake_src_compile + if use python; then + BUILD_DIR="${WORKDIR}/${P}_${x}"\ + cmake_src_compile python_packaging/all + BUILD_DIR="${WORKDIR}/${P}" \ + distutils-r1_src_compile + fi + # not 100% necessary for rel ebuilds as available from website + if use doc; then + BUILD_DIR="${WORKDIR}/${P}_${x}"\ + cmake_src_compile manual + fi use mpi || continue einfo "Compiling for ${x} precision with mpi" BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ @@ -219,8 +304,12 @@ src_install() { for x in ${GMX_DIRS}; do BUILD_DIR="${WORKDIR}/${P}_${x}" \ cmake_src_install + if use python; then + BUILD_DIR="${WORKDIR}/${P}_${x}" \ + cmake_src_install python_packaging/install + fi if use doc; then - newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" + newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" fi use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ diff --git a/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild b/sci-chemistry/gromacs/gromacs-2021_rc1.ebuild index 99ee93e05094..99ee93e05094 100644 --- a/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild +++ b/sci-chemistry/gromacs/gromacs-2021_rc1.ebuild diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest index a2ee606653dd..782bf7a5fc8f 100644 --- a/sci-chemistry/openbabel/Manifest +++ b/sci-chemistry/openbabel/Manifest @@ -3,5 +3,4 @@ AUX openbabel-2.4.1-gcc-8.patch 707 BLAKE2B 2b40d3e573664d036ef961e0298d34e09337 DIST openbabel-2.4.1.tar.gz 11618304 BLAKE2B 8fc051e83add9be6456e281a109bd6bbec282a64ffc83309819f0decbf167b4914fbb7f1966e95e103f268754045b804317f51c79a952ace707c6af2bd320125 SHA512 427e678f0a911bd27b9a8a05e60b6e09f113be4e5dd180daaf80c28d06368e52b57501261755ab3817a8d31f2754db24471fd0ceee706d029386d6f70800e9c6 DIST openbabel.png 29060 BLAKE2B 8d217d92125cc73462437411dd4e0cc05179cb0934f5ed15a307acc6b549b8ebab250a48a05ef7657f48c6df394f37da9b659de61efb1477b79b573a5b393ad3 SHA512 bbcaaa37663b526c9038ccb9edaf05ccc3ad1a861739a737f05f363098d8402a10b36e341fcc0aca636e809c6c32db99bf987b41719a0c756bf5e31444d3eb70 EBUILD openbabel-2.4.1-r1.ebuild 2226 BLAKE2B 1342b61d567112528a5d574e0529837d96b53e98ca96a71b05336079f2caf7489b74cf98a83d15d884f19ed24090f1284313cd1b5df552f6482fe6dfa045a40d SHA512 1566ba69f27e97acfbb2950b65844987dc9a21410f42d540e0e3a6c732c151395b80cc6fa371b70414ffcc5b61c445efb6f893653b2b5d353579c73f6804f247 -EBUILD openbabel-2.4.1.ebuild 2057 BLAKE2B 265cc20a061747321c4a15b25cb98dbaed80fcca5be79af17fc7a5e391082f4c9df665d0aba15083d70f2511359e88bf119f960bed39d720f3f8d23df0130545 SHA512 f2a276d04439bc9b195c32e528f9ced7d4be7127f8088c45963e91d6220020dfc918b14dc76238e1e10a9fdfeec043dd45460af6766514d3fc5e954f5f85ff05 MISC metadata.xml 665 BLAKE2B 4657b85c826c006b6d69e06240dd908a72397a32cb0c0512810e22d1b02478eaa3ab460535b300eba653a334a79c81a102007da1a901d6d1dbd04fc5e795df73 SHA512 0555e7c7401dfd5fbeee339302f8eb7a104ad6538db2839d8e89c20ac5ad2184070335677671a58eb91be2780ae485467d33302f3a14d0caab4ae8c0148f03bb diff --git a/sci-chemistry/openbabel/openbabel-2.4.1.ebuild b/sci-chemistry/openbabel/openbabel-2.4.1.ebuild deleted file mode 100644 index 6f60a5ab1354..000000000000 --- a/sci-chemistry/openbabel/openbabel-2.4.1.ebuild +++ /dev/null @@ -1,94 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -WX_GTK_VER="3.0" - -inherit cmake-utils optfeature toolchain-funcs wxwidgets - -DESCRIPTION="Interconverts file formats used in molecular modeling" -HOMEPAGE="http://openbabel.sourceforge.net/" -SRC_URI="mirror://sourceforge/openbabel/${P}.tar.gz" - -# See src/CMakeLists.txt for LIBRARY_VERSION -SLOT="0/5.0.0" -LICENSE="GPL-2" -KEYWORDS="amd64 ~arm x86 ~amd64-linux ~x86-linux ~ppc-macos" -IUSE="doc openmp test wxwidgets" -RESTRICT="!test? ( test )" - -RDEPEND=" - dev-cpp/eigen:3 - dev-libs/libxml2:2 - sci-libs/inchi - sys-libs/zlib - wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )" -DEPEND="${RDEPEND} - >=dev-util/cmake-2.4.8 - doc? ( app-doc/doxygen )" - -DOCS=( AUTHORS NEWS.md README.md THANKS doc/dioxin.{inc,mol2} doc/README.{dioxin.pov,povray} ) - -PATCHES=( - "${FILESDIR}"/${PN}-2.3.2-gcc-6_and_7-backport.patch - "${FILESDIR}"/${P}-gcc-8.patch - ) - -pkg_setup() { - if use openmp; then - if [[ $(tc-getCC) == *gcc ]] && ! tc-has-openmp; then - ewarn "OpenMP is not available in your current selected gcc" - die "need openmp capable gcc" - fi - FORTRAN_NEED_OPENMP=1 - fi -} - -src_prepare() { - sed \ - -e '/__GNUC__/s:== 4:>= 4:g' \ - -i include/openbabel/shared_ptr.h || die - cmake-utils_src_prepare -} - -src_configure() { - use wxwidgets && need-wxwidgets unicode - local mycmakeargs=( - -DOPENBABEL_USE_SYSTEM_INCHI=ON - -DOPENMP=$(usex openmp) - -DBUILD_GUI=$(usex wxwidgets) - ) - - cmake-utils_src_configure -} - -src_install() { - docinto html - dodoc doc/{*.html,*.png} - if use doc ; then - docinto html/API - dodoc -r doc/API/html/* - fi - - cmake-utils_src_install -} - -src_test() { - local mycmakeargs=( - -DOPENBABEL_USE_SYSTEM_INCHI=ON - -DPYTHON_EXECUTABLE=false - -DOPENMP=$(usex openmp) - -DBUILD_GUI=$(usex wxwidgets) - -DTESTS=$(usex test) - ) - - cmake-utils_src_configure - cmake-utils_src_compile - cmake-utils_src_test -E py -} - -pkg_postinst() { - optfeature "perl support" sci-chemistry/openbabel-perl - optfeature "python support" sci-chemistry/openbabel-python -} diff --git a/sci-chemistry/pymol/Manifest b/sci-chemistry/pymol/Manifest index cf7255238d53..4761fc48e3df 100644 --- a/sci-chemistry/pymol/Manifest +++ b/sci-chemistry/pymol/Manifest @@ -1,4 +1,5 @@ +AUX pymol-2.4.0-fix_bug119.patch 1078 BLAKE2B 78ed2953dcb20197de0a06c2c9c4c9f59be79cecbedfc910e7e530e5ad58452aab0da8540f4a4737023a3d56eba51530dfb1f2dfd59cdaf91192b6cd90383610 SHA512 ff4adb6de9c03f165e062698fe6359ab187ccf7cccba05c2e90363b44a53e5d4371e4942f21f26dd89ca8d1b7f9865f48e18f7d9a0214a5c6f453bee0ab49bb7 DIST pymol-1.8.4.0.png.xz 19528 BLAKE2B f3d23d4cedca3d8bb96b20646a548da4be570697e3346a11b01c5c3599b536ba4697be08472dfa8a4f6533167defc1a37a1de332931a73857319cb28fd42cd2b SHA512 40bb0d3f226476f6e047b5361956aad955232a97641474765eaa5204f0539aee3810e0266213618a45364f9f31f6eb18380b17e0c79f64065f7b62a9016caa7c DIST pymol-2.4.0.tar.gz 10552539 BLAKE2B 34e31dce99c1e838b00389c3d7c29657534dd037349769bd6c8cb17028cfaaa856d5729760d3768fd43f61086cac30749a864fb4156c14eda07f9027430f0523 SHA512 2b19294197d58a808bf7bb7fa9f829c2ec582ba47a4380783a2b1eedda2ce4118cd398e01885db8c449e7fd5e4c08a1c40508e679ef42d8e183a6a52b031c02a -EBUILD pymol-2.4.0.ebuild 3069 BLAKE2B 6395802d07ae931736745234b0c8efc9315c53e04056e6b64186e9298a6f8775bad5eb10424d6af22461ab025380135236af3b1d7274ff496e75c41965c9201b SHA512 212fc2bc066624fdac01bd246c7dbdbdb68ca49a03d18dedb0ea9889e90411f98e5ff1e69eb4c94c134ff13b6c17be6ecf50cf1d431f8ab1ba73c22bead3739c +EBUILD pymol-2.4.0-r1.ebuild 3109 BLAKE2B f377236495edb43704594d376ec205ec54cba3aa7caa20ca8d2b811f085ff6e9f20a57973e6e2bf2c5922c93ff117a641cfa59076cff9bee3da8ff86cabdb97c SHA512 f353f5727daba497f8f9ba4028fc1ba69fee551385fd847c4117676ffbfebcc9bfa96aa08d596b8e587eb03bf80e28ae641e1ac3d5a47ad5068194e87bddcfd3 MISC metadata.xml 439 BLAKE2B 68df7dfc8ca3d4d4b18b419532bade69491f2e9362f10ae2397c804132b7fc9cd08dcf9703c0a89c44588c570e0c0c1bb9bffb7394d51faf1283142dbc5f70b3 SHA512 f5a3eded9b12fa715ba2e6e10b41c75d9bd823ca0dd40acbffc3f5bfc4b36c687f720b1a4e119b4540a31faf849985778cbd72b0b2cd35af8c52ca0f808d71e4 diff --git a/sci-chemistry/pymol/files/pymol-2.4.0-fix_bug119.patch b/sci-chemistry/pymol/files/pymol-2.4.0-fix_bug119.patch new file mode 100644 index 000000000000..62512053fd71 --- /dev/null +++ b/sci-chemistry/pymol/files/pymol-2.4.0-fix_bug119.patch @@ -0,0 +1,34 @@ +From 885891cf60371674406cdff16b395e25cc13d8ae Mon Sep 17 00:00:00 2001 +From: Sebastian Keller <sebastian-keller@gmx.de> +Date: Tue, 28 Jul 2020 22:50:53 +0200 +Subject: [PATCH] Don't drop the last model when updating the selector table + +The last assigned model in the Obj vector was at position modelCnt. +Resizing the vector to modelCnt removes the last model, which later +results in a crash when trying to access it. + +See https://github.com/schrodinger/pymol-open-source/issues/119 +--- + layer3/Selector.cpp | 2 +- + 1 file changed, 1 insertion(+), 1 deletion(-) + +diff --git a/layer3/Selector.cpp b/layer3/Selector.cpp +index 546725b..637cd60 100644 +--- a/layer3/Selector.cpp ++++ b/layer3/Selector.cpp +@@ -7284,11 +7284,11 @@ static sele_array_t SelectorUpdateTableSingleObject(PyMOLGlobals * G, ObjectMole + result[obj->SeleBase + at] = tag; + } + } + } + } +- I->Obj.resize(modelCnt); ++ I->Obj.resize(modelCnt + 1); + I->Table.resize(c); + + PRINTFD(G, FB_Selector) + "SelectorUpdateTableSingleObject-Debug: leaving...\n" ENDFD; + +-- +libgit2 1.0.1 + diff --git a/sci-chemistry/pymol/pymol-2.4.0.ebuild b/sci-chemistry/pymol/pymol-2.4.0-r1.ebuild index 5dd5d436776d..a21a210f478f 100644 --- a/sci-chemistry/pymol/pymol-2.4.0.ebuild +++ b/sci-chemistry/pymol/pymol-2.4.0-r1.ebuild @@ -3,10 +3,10 @@ EAPI=7 -PYTHON_COMPAT=( python3_{6,7,8,9} ) +PYTHON_COMPAT=( python3_{6..9} ) DISTUTILS_USE_SETUPTOOLS=no -inherit distutils-r1 desktop optfeature flag-o-matic xdg-utils +inherit desktop optfeature flag-o-matic xdg distutils-r1 DESCRIPTION="A Python-extensible molecular graphics system" HOMEPAGE="https://www.pymol.org/" @@ -18,7 +18,7 @@ RESTRICT="mirror" LICENSE="PSF-2.2" SLOT="0" KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" -IUSE="web" +IUSE="+netcdf web" DEPEND=" dev-libs/msgpack[cxx] @@ -33,6 +33,7 @@ DEPEND=" media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib + netcdf? ( sci-libs/netcdf:0= ) " RDEPEND="${DEPEND} sci-chemistry/chemical-mime-data @@ -40,11 +41,15 @@ RDEPEND="${DEPEND} S="${WORKDIR}"/${PN}-open-source-${PV} +PATCHES=( + # https://github.com/schrodinger/pymol-open-source/issues/119 + "${FILESDIR}/${P}-fix_bug119.patch" +) + python_prepare_all() { sed \ -e "s:\"/usr:\"${EPREFIX}/usr:g" \ -e "/ext_comp_args.*+=/s:\[.*\]$:\[\]:g" \ - -e "/import/s:argparse:argparseX:g" \ -i setup.py || die sed \ @@ -57,6 +62,8 @@ python_prepare_all() { append-cxxflags -std=c++0x + use !netcdf && mydistutilsargs=( --no-vmd-plugins ) + distutils-r1_python_prepare_all } @@ -104,12 +111,6 @@ python_install_all() { } pkg_postinst() { - xdg_desktop_database_update - xdg_mimeinfo_database_update + xdg_pkg_postinst optfeature "Electrostatic calculations" sci-chemistry/apbs sci-chemistry/pdb2pqr } - -pkg_postrm() { - xdg_desktop_database_update - xdg_mimeinfo_database_update -} diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest index 26967fd302c5..fad9fe440621 100644 --- a/sci-chemistry/votca-csg/Manifest +++ b/sci-chemistry/votca-csg/Manifest @@ -1,38 +1,14 @@ -DIST votca-csg-1.4.1.tar.gz 347702 BLAKE2B 8c98804bafd75148fa72a9e119d4448ab9b04fb6f305e1e162a18013871d03778873a50670ce06bb218fc063f51ad67efc4a182c2d7bb46f91b59e30181b71d6 SHA512 87f2798c9b5f2d82ae1c158238f7a3b7007c7ceb7ce82503f0b002f605f2cc0b5ca4c8ef24fab571efae63a81e7a60bc476b5433962c239de4f5d42bae3c10ea -DIST votca-csg-1.4.tar.gz 346527 BLAKE2B 8f0a41f9aa9fd865e2e544d5fd587d93d631edc2dabab8edfc3461582da2e0401a266a42be1c0f1e6647502cdcccee55b5bba891aa156394012b8b5e1b06f7e8 SHA512 26318644c7af2dfa1b81242b27ffac98f2180c3a1f05581bc50a00f644cec4b19ffbaf41c9d941a4714171b56ae93fe41f1a663cd0593ae2b0be2da379119d9b DIST votca-csg-1.5.1.tar.gz 708319 BLAKE2B 2ea75cf08dc3005bd08ebe85113d95743fe85bae4b7ac3c2e2d9b64be64a7103ecf30b9edf45cffa86b7588d5c57a0256aef02f4590fa6031cb63881480bd0fd SHA512 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1a5807f1a6e1d584d2523d908e691d2c44f9f79f4c21a59fb1885b35eb88510c13650a87ea3fc0b56839cbeaaec6e6c203aeeadbb3ecaea55093892cc47c9875 MISC metadata.xml 676 BLAKE2B b3f2e43f5cb505876216b0a329410c9cef1b44a9bbd7e1c61faa4acd00dbe87ea0cebb00ed78dc00b9e1d2b08b95e3c40d25fecc0738c992a3f933e430f94e2b SHA512 14ecd498eeeed1576923d8da9bc5dc98e47c1d162173b7f2419ad367fa84e227555bd0365709be8a456dc5388ea6fa6734fa7df3c82fd4efcd1cf3460c7e12a1 diff --git a/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild deleted file mode 100644 index be4888c8858f..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild +++ /dev/null @@ -1,113 +0,0 @@ -# Copyright 1999-2021 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 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" - 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-2019_beta1:= ) - 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 deleted file mode 100644 index 7d5481d94516..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.4.ebuild +++ /dev/null @@ -1,113 +0,0 @@ -# Copyright 1999-2021 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 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" - 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-2019_beta1:= ) - 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-1.5.ebuild b/sci-chemistry/votca-csg/votca-csg-1.5.ebuild deleted file mode 100644 index 546fcb99ab73..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.5.ebuild +++ /dev/null @@ -1,100 +0,0 @@ -# Copyright 1999-2021 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 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" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="amd64" - PDEPEND="${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-${PV} - >=dev-cpp/eigen-3.3 - gromacs? ( <sci-chemistry/gromacs-2020:= ) - hdf5? ( sci-libs/hdf5 ) - dev-lang/perl - app-shells/bash:*" - -DEPEND="${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=$(usex gromacs) - -DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5') - -DWITH_RC_FILES=OFF - ) - 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 -} diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild deleted file mode 100644 index 28e577873597..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild +++ /dev/null @@ -1,92 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -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" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="~amd64 ~x86" - PDEPEND="${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-${PV} - >=dev-cpp/eigen-3.3 - gromacs? ( sci-chemistry/gromacs:= ) - hdf5? ( sci-libs/hdf5 ) - dev-lang/perl - app-shells/bash:*" - -DEPEND="${RDEPEND} - >=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=$(usex gromacs) - -DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5') - -DWITH_RC_FILES=OFF - ) - cmake-utils_src_configure -} - -src_install() { - cmake-utils_src_install - newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call - for i in "${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" - 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-1.6.3.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild deleted file mode 100644 index 5ee29ea5b79f..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild +++ /dev/null @@ -1,92 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit bash-completion-r1 cmake 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" - 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-${PV} - >=dev-cpp/eigen-3.3 - gromacs? ( sci-chemistry/gromacs:= ) - hdf5? ( sci-libs/hdf5 ) - dev-lang/perl - app-shells/bash:*" - -DEPEND="${RDEPEND} - >=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=$(usex gromacs) - -DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5') - -DWITH_RC_FILES=OFF - ) - cmake_src_configure -} - -src_install() { - cmake_src_install - newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call - for i in "${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" - 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-1.6.2.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild index 5ee29ea5b79f..5ee29ea5b79f 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.2.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild diff --git a/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild deleted file mode 100644 index 30be4d702862..000000000000 --- a/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild +++ /dev/null @@ -1,92 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -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" - 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-${PV} - >=dev-cpp/eigen-3.3 - gromacs? ( sci-chemistry/gromacs:= ) - hdf5? ( sci-libs/hdf5 ) - dev-lang/perl - app-shells/bash:*" - -DEPEND="${RDEPEND} - >=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=$(usex gromacs) - -DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5') - -DWITH_RC_FILES=OFF - ) - cmake-utils_src_configure -} - -src_install() { - cmake-utils_src_install - newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call - for i in "${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" - 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 index 0f23782e0f18..562ae3f8fdf8 100644 --- a/sci-chemistry/votca-csg/votca-csg-9999.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-9999.ebuild @@ -8,10 +8,8 @@ CMAKE_MAKEFILE_GENERATOR="ninja" inherit bash-completion-r1 cmake 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" S="${WORKDIR}/${P#votca-}" @@ -19,7 +17,6 @@ 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" @@ -61,6 +58,7 @@ src_configure() { -DWITH_GMX=$(usex gromacs) -DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5') -DWITH_RC_FILES=OFF + -DBUILD_CSGAPPS=ON ) cmake_src_configure } @@ -72,9 +70,6 @@ src_install() { [[ ${i} = *csg_call ]] && continue bashcomp_alias csg_call "${i##*/}" done - if use doc; then - [[ ${PV} != *9999* ]] && dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf" - fi if use examples; then insinto "/usr/share/doc/${PF}/tutorials" docompress -x "/usr/share/doc/${PF}/tutorials" diff --git a/sci-chemistry/votca-csgapps/Manifest b/sci-chemistry/votca-csgapps/Manifest index 5afc4cc9b915..cbab91319bb5 100644 --- a/sci-chemistry/votca-csgapps/Manifest +++ b/sci-chemistry/votca-csgapps/Manifest @@ -1,20 +1,7 @@ -DIST votca-csgapps-1.4.1.tar.gz 21066 BLAKE2B 8e1d25957b7c62d2182872de4d0c50c90fefdf699ec5e9e785916791e9cc06db2dbcbbdbaf7afe6921e34179e12dfa2326eb9464261801e48177ec69126ae2bb SHA512 80881ac173b56b07825c484f98c598de8d74bb8a54b888f06cc3a20d15670b49059e50adc210308e21ee4ea9038cf564c08d7ab33c4a43864acb1de97bc3fcef -DIST votca-csgapps-1.4.tar.gz 21072 BLAKE2B 30c2f6692544741bfbec09efea2f68ae48cd4716e61e40d3da12a17ad941f2947cc6a8477229b80e420e217a95adff4152a07215e2e913e71736b61ba1ac226a SHA512 325c99606f17d7bb00e2cc3b1545f31dd4cf1fbc0d216f2da2c48e06b2011c9f99096643a6c6efd794a169de056f803f791c156afec4a73e41c58bc4ca1055f9 DIST votca-csgapps-1.5.1.tar.gz 26006 BLAKE2B 8651978c15087fc7332fe229cfc33d8c4257faf46d72f7ac5fbaaf5f31133c4df3d97cae2b18730b5700e742c27e3db39696fdfe910ed884952ba0f832220c3d SHA512 4f83a46f16eb0a4cb9acc6c0d9523fa746dcf670107355c95fc02daa6ca91fb4f8d5e48bc920d8c13a9445390a25415f7217979903ea86f890df1d4704944c28 -DIST votca-csgapps-1.5.tar.gz 25975 BLAKE2B 185e759d658c6f763da2d26770766ec8ee05017b4c6a67e13915de04fbf2ecf268f2f800c5e18ef0f38c615340b0db163e886dc98a9395a69359f94dc8773f60 SHA512 20dda9d07ef2f33c9decff2766ece8f24cf2562993b4dfb7dd637d84325b835a6ecd30d34c5cfb9c428dbf72c2b5dfe9fd49d266182704b981db151c3c4ea2e4 -DIST votca-csgapps-1.6.1.tar.gz 20128 BLAKE2B 509f684b84e7ebb718fbcf5b48adc732dc8c6b9f6478269e243dda3c980a5d91a46208863ac6227a07d90f6e2ea4e5cf2b50a7b34b6dbe2567d9a95ede4ee1de SHA512 06e396c20990f7bb22ae8c888a36585b40a61280aa53a521c01128bbaadc1f449f85d4f41380ee3ce290defb64eca285be7dde1cd888f4cb69805695511a5b90 -DIST votca-csgapps-1.6.2.tar.gz 19549 BLAKE2B 8aad4ff143a2073b4d17a4af0766898882ed011be4de814b6dca3cb4c1776fbee925fb4fef4ba1fd20d3aa3097440caeaab7fddb68b35322b5123868e7e2fbea SHA512 f88f8ea41773b846ed7b3b910ad81c58a6dc1aabea5ae8ead030709c095e229b29443213854d358b4fa6518d8373b9a2acab741be2bbc33fec22d8f267f6cfe3 -DIST votca-csgapps-1.6.3.tar.gz 19588 BLAKE2B 2de9490325832cbd0611cc97c7fff9594d1bff281da22ea8f7e5f054361d50dfc38145a627042ef24e91ba9c37de62b6f9efcdd8bd170ee6c0190802fdbce57e SHA512 02215966ef9ea57089e9694cf0a1560f7a62e25dacbce80fea848e9d3d54a26be6174e6b4fe24ba7a6a13b675c0bdb5f407a7c30fc58a6b9c4bd826eb522f0b8 +DIST votca-csgapps-1.6.4.tar.gz 19589 BLAKE2B 90a20c3acef3254b412697dbb543c216d4546241c2f98d8b1e6c7fbd2de5dc5268965f1035843c6832579158843069c610ebbf3363d2e604a1c7c3dc82e3d8d2 SHA512 89ea658092e979c90b9f3d75a8dd9f8ec95278c26fafb30c31a23581dcd7a65e52c8c7696ef14da5821e283d16ab96880041b7b20c9097f99b2fc1eac4a38184 DIST votca-csgapps-1.6.tar.gz 20130 BLAKE2B 0c34fba42a70f756043aae89f51b94cc0a9c9a85680ed78c56b4c05f834d94c74aff59e4adf6155e5fab81d057da58ec420d843532af57beeaa6e81f82432d92 SHA512 5a85abaf6b09a225604f33f2e0cfb774525159e9bce89efd7ebfc0c9c37342e472503ff51c3065be2a4b87e95671f55164c630477f404f94b0510a83e262352f -DIST votca-csgapps-1.6_rc1.tar.gz 20138 BLAKE2B 9374911f761fd78f01721e8e10f3b9c14f2ba894735735e4d09f5e29eb1d1b69f4fa081699d7a93abfad2ebe55d6439edbb6db547618e6d2cfbaf7bbc8a79ca8 SHA512 153bd6e537175c9908739c60ce80830ebf57c0686f11b21fc541995cb5355d4a3f7f7ee7d1707bb85f5fc859bf260a3a167450175ffe8feb92044e8018be996b -EBUILD votca-csgapps-1.4.1.ebuild 639 BLAKE2B 32d68dc16f3b593ab380920ab37b4a35a87104c2a722dd2e44c19517cb00fab641ba517740ee05e29d60cda5eb937d881496c27a447111accde300c057b997c1 SHA512 d5ce5a0b3f2427d96a3f1f06a9d7d7e7df4200fd0424e674ebe3afbe124bbb83e6c5ae453f8eaaffbf4d57824c1288bdff363783b3275f48fa95c4aaccc60808 -EBUILD votca-csgapps-1.4.ebuild 635 BLAKE2B 155166851472231b324139e665f2744e7d64346283eaeb71a4c7b3cedaf506dd87bd8624347bcdff0b09516d7936784540c5c25c8df3c48956a437f78f15f652 SHA512 bda6244c63577b60527b97d00180f3298f80840ae71511e8f7b15e731a853aee6d5792eb4a388b25e4651fa1855ef0ea3f43075a583a5c88d20a0ba3096c5833 EBUILD votca-csgapps-1.5.1.ebuild 657 BLAKE2B 4df5ad5bb8b7d3ed5d315a0c5dc24f0c8c18fa24073dca338107930ccf6d0db68da29bc9319f0e4cc7c0e9afeedbf959af1568e44da8f112198fcd60da126608 SHA512 513b653829c1b4ea3213130017e4a5dd84e9e6474a3195049d6de5a5b6e953e74344205fa0fd68ec659231f9fd150e58692db602332ee4cfd88f5697044a11b7 -EBUILD votca-csgapps-1.5.ebuild 655 BLAKE2B 76fb0e0cf3f410a5f830f56d93393830358cf7bc7b0f661240385dc474982a508254b36fb1a57728e2103eef2174a03e90d2d37ca77ac72dc197273a59edabed SHA512 9d0324e90c8212db5f22400367abda792ca319c0314dd5fd82270816cb43d2ba1817fc68a951c04b5911654a66244a16bf47dfcd9b52aa820970fc45a33aab54 -EBUILD votca-csgapps-1.6.1.ebuild 665 BLAKE2B 929aa2c00a3546115635d21bf0d52a6dbc363af801c5ec1e6811b4852cf77518ed82f779f47fa3007c8ac80a9337a2b25d182cef391ee6e713180c0097156102 SHA512 ee4dc4a8d95cb27bd1d48f9514636aec0aeb60ad45abad127f1eb4b9ecbc040ff3ffb18519e2ec213acd37a40061fdf7996d9629cb5a54ace2798bd91d9dfdc8 -EBUILD votca-csgapps-1.6.2.ebuild 648 BLAKE2B da6c3308ce5587139c3d32f478b0b1aa14aee9049487c1d0313f5aaf136e50143c0bdc3ea15ba6decddb17490e300c408e0aedac148b9de3053eb7ff16d01972 SHA512 ab07c0f7c08f7f865da4cb58aafa11f8956c48a0ee135163e37674553ebe1b50713ea6e4c18fb15da798c9306c4f5dc197c6a1bf52268f48331eb34cb86ca1cc -EBUILD votca-csgapps-1.6.3.ebuild 648 BLAKE2B da6c3308ce5587139c3d32f478b0b1aa14aee9049487c1d0313f5aaf136e50143c0bdc3ea15ba6decddb17490e300c408e0aedac148b9de3053eb7ff16d01972 SHA512 ab07c0f7c08f7f865da4cb58aafa11f8956c48a0ee135163e37674553ebe1b50713ea6e4c18fb15da798c9306c4f5dc197c6a1bf52268f48331eb34cb86ca1cc +EBUILD votca-csgapps-1.6.4.ebuild 648 BLAKE2B da6c3308ce5587139c3d32f478b0b1aa14aee9049487c1d0313f5aaf136e50143c0bdc3ea15ba6decddb17490e300c408e0aedac148b9de3053eb7ff16d01972 SHA512 ab07c0f7c08f7f865da4cb58aafa11f8956c48a0ee135163e37674553ebe1b50713ea6e4c18fb15da798c9306c4f5dc197c6a1bf52268f48331eb34cb86ca1cc EBUILD votca-csgapps-1.6.ebuild 661 BLAKE2B abdcf94daa2dabd6c2c71fedc5516bc38db88ffb15d0c5f8f64240b5aceac41921a71c236a3a0438948d7bfce487a17c2b6829d9cb33160ec49e99f6b3cee1a0 SHA512 e1f9a8d86adedba7110ba55d4a4ead6b5293f8383c01a1208eef6351ef70f48245708b579c85bffb56bc6c0555784fd9ee356fbfbea1e59bfbe129656cd67b39 -EBUILD votca-csgapps-1.6_rc1.ebuild 654 BLAKE2B 173c922fad828f39e001a9bd1dc0b8acdb68ab288f6d59db69a908aedfa90b99ba55f2b690e1344a4c8f8d5d14b4e7da20afbae992d492122c6bc572f874411c SHA512 2c86849c861ecdc2a08c7e54e85f5ed61f1dfa04cde61f63720996407840f17768e8ca66ab23564c03cdb8fbc66b88d851b118680e6e3472d8cdf170d3c7175d -EBUILD votca-csgapps-9999.ebuild 648 BLAKE2B da6c3308ce5587139c3d32f478b0b1aa14aee9049487c1d0313f5aaf136e50143c0bdc3ea15ba6decddb17490e300c408e0aedac148b9de3053eb7ff16d01972 SHA512 ab07c0f7c08f7f865da4cb58aafa11f8956c48a0ee135163e37674553ebe1b50713ea6e4c18fb15da798c9306c4f5dc197c6a1bf52268f48331eb34cb86ca1cc MISC metadata.xml 457 BLAKE2B 9d392be6c061ebd3d975308065fcdec4ee061268f4b8b79e122b183d2e4f7259fdb9e165b8b3f030f1edbbc4f112757b1de7a50929ac112d5633143f9585699a SHA512 42a8ccad09d35dd4677b70005606582207747ae39d62a7ea75e2f5de28f887fee4265c8ae3b38e5cdb3017cc84c8902e2a525ae31fa5dd0aa00369e9b428f563 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild deleted file mode 100644 index 65ff12de560a..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild +++ /dev/null @@ -1,31 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake-utils - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="~amd64 ~x86" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND="~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild deleted file mode 100644 index 0cee1d4ab5ec..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild +++ /dev/null @@ -1,31 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake-utils - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="amd64 x86" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND="~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild deleted file mode 100644 index 80201be3f7eb..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild +++ /dev/null @@ -1,33 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake-utils - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="amd64" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND=" - >=dev-cpp/eigen-3.3 - ~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild deleted file mode 100644 index 6d137926cd45..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild +++ /dev/null @@ -1,33 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake-utils - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="~amd64 ~x86" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND=" - >=dev-cpp/eigen-3.3 - ~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README.md ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild deleted file mode 100644 index 224468175589..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild +++ /dev/null @@ -1,33 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND=" - >=dev-cpp/eigen-3.3 - ~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README.md ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild index 224468175589..224468175589 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild deleted file mode 100644 index 2a4d641b1075..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild +++ /dev/null @@ -1,33 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake-utils - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND=" - >=dev-cpp/eigen-3.3 - ~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README.md ) diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-9999.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-9999.ebuild deleted file mode 100644 index 224468175589..000000000000 --- a/sci-chemistry/votca-csgapps/votca-csgapps-9999.ebuild +++ /dev/null @@ -1,33 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit cmake - -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" -fi - -DESCRIPTION="Extra applications for votca-csg" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="" - -RDEPEND=" - >=dev-cpp/eigen-3.3 - ~sci-chemistry/${PN%apps}-${PV}" - -DEPEND="${RDEPEND}" - -DOCS=( README.md ) diff --git a/sci-chemistry/votca-ctp/Manifest b/sci-chemistry/votca-ctp/Manifest index ffae6a66f7e2..fe559364fbd1 100644 --- a/sci-chemistry/votca-ctp/Manifest +++ b/sci-chemistry/votca-ctp/Manifest @@ -1,7 +1,4 @@ DIST votca-ctp-1.5.1.tar.gz 1345994 BLAKE2B 6e927c5d57abfff335412bdac085c9dd81696503310e58a89bf2207b07f9d9900d11d20176a11fbde6d6cdfa97f50faa5e877889e35201ad9ed5dd93dbc158cb SHA512 686d7193cdd6a763197dd4f332554c9c6c2022c539191d0a243e70450aa2a4c7048fff3c06636aee09525516fb3717fe49934d5daf2dfcdcbc08be416cc4b6c0 -DIST votca-ctp-1.5.tar.gz 1345419 BLAKE2B 148846b9118cabfa541eb4fe0129e366d0c447e2daf969833beb5df91ca7b43f0262c5845303ccf05ed8d3f9e2c2a5e0f876ec97c2601419ed04a28d56640494 SHA512 bc4dbddcefb473015a6513f44f4fddd5995a8598f82505e81b3c50ae771e64e8c979f39a347ab2deb55054e7efffad28b5ff3f73d2c1b8905bcaf6f007ff2959 DIST votca-ctp-manual-1.5.1.pdf 948647 BLAKE2B 4afec48d0e6bb29dc86d4d22fce74a8d2197d6b7a1ed35a5b09af84c5bbc0fc49b91e045c85e5b5ab79beb5a7de1db78a15e395a1a5faf4c11cc1b58c1ffca97 SHA512 b4ae79b2da0037cc325fdff3b0fd8d142d6bfdad5bc11991cee314f40f105bcdcb1189d17679a84eb37da7a9bb686d0c5ee57c7796a0c6b787b70d53222dbc17 -DIST votca-ctp-manual-1.5.pdf 970539 BLAKE2B 8646215a4c2cd7be6d4c03820f00b8067e15c27f51fb6678540026cff1af0e28dffa528423ad47a4047a8f84fc1078d503a56a4a235e004735f0276ec1a6a33e SHA512 a315c1b4b37461f4f0d30ead1fec2ca33ff23d81c9d5e4d888ef7d7dd722f68f9596826f828f8a76841d6dde6889f623b73d9fe0f8a6c5a7cec1c16a83cf9030 EBUILD votca-ctp-1.5.1.ebuild 1526 BLAKE2B 02bd82197f2b4f6a1e850d0394b9b99eb1bfb975b2ecd5aa26e481381701535bfe7f7def850e2e2602effe18e554b820e4c62eade10d108f3c1e913684963620 SHA512 fef3c10c232704c863983c6fac1bed2a74cd7917c2bb1d11a971cb00d30aaffe0fb8ef5d95a2d28c0ec2d17753432b9a6b382d179a07db1d4b9b3296c1da928d -EBUILD votca-ctp-1.5.ebuild 1526 BLAKE2B 02bd82197f2b4f6a1e850d0394b9b99eb1bfb975b2ecd5aa26e481381701535bfe7f7def850e2e2602effe18e554b820e4c62eade10d108f3c1e913684963620 SHA512 fef3c10c232704c863983c6fac1bed2a74cd7917c2bb1d11a971cb00d30aaffe0fb8ef5d95a2d28c0ec2d17753432b9a6b382d179a07db1d4b9b3296c1da928d MISC metadata.xml 453 BLAKE2B a61c365529a1c877e5bad44f6e2f0a24a8797956e9e3a5b3d4649c58c27df9301b50c84bb5767ca52a151e2b509f46a92cd3f17c1020fb7bedf7fb2fe708b48d SHA512 53ace87a281559ae8881b8b010c76801696521de930dcfaf12a5e320456cb4a21a55a7873d173bdb5cc740f3cdbccf1daf62bc83579342f4f23329df7dbd2dba diff --git a/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild b/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild deleted file mode 100644 index e21caf217902..000000000000 --- a/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild +++ /dev/null @@ -1,71 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit 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-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" -fi - -DESCRIPTION="Votca charge transport module" -HOMEPAGE="http://www.votca.org" - -LICENSE="Apache-2.0" -SLOT="0" - -RDEPEND=" - ~sci-libs/votca-tools-${PV}[sqlite] - >=dev-cpp/eigen-3.3 - sci-libs/gsl - ~sci-chemistry/votca-csg-${PV}" - -DEPEND="${RDEPEND} - virtual/pkgconfig" - -if [ "${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-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/Manifest b/sci-chemistry/votca-xtp/Manifest index ae2b9b146ad5..43ae1f2c01b6 100644 --- a/sci-chemistry/votca-xtp/Manifest +++ b/sci-chemistry/votca-xtp/Manifest @@ -1,24 +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-1.5.1.tar.gz 14634849 BLAKE2B 84ee9fc531a530ba276a6fd3eccc78dd25c27346db76871f33fe307dde451956bf091b636dd5594bf3b8b24a727fe7e5a730fb85cd2cbb0e5605705996e69bd2 SHA512 8fb6891e84d4d685e26287344554b705c607e7cb9f497c00ac9cd8328e50210c56706abdb7004b83d4addbfbc7b35c3526b4feabf75f681362b3b7a39c54b668 -DIST votca-xtp-1.5.tar.gz 14637712 BLAKE2B af04de706f0d100968928459a03b6a94a94a211b3f5bd056d123756d40760fb0ada70add429ed5b86e211dbdd3b91aa4cf12e51a260638766d04158e7b5a1201 SHA512 693f34004749edfbabcd0a19dc23b3de3c09858c7c0dfe1e420b92632397971e3687489c1074a489d4d2fd337ddc5749c419869db104c65736e7c01bf12cd140 -DIST votca-xtp-1.6.1.tar.gz 1405246 BLAKE2B b32db1e50ebfd79683ea2bf990293d9dfcf7703f3d95467a3fac5f98ec98e9bf1d29bab079e8f328fab8998144af186e7f47e99d9312763f7d73a1ae364ce58a SHA512 8b1bb235e70c239d0c57ceac65cd384841ea136d61f28bc72cbe2cfb47f9d776d42e06180acd1d8da93d0a0586e0bc3884ed82830d0f31c498ce225ca79a45aa -DIST votca-xtp-1.6.2.tar.gz 1405868 BLAKE2B 4e5700cec41ede632b97904259040aef2b79f9698547bf508584e49ff5cb16ab627c31732136de67bed3f70af9bf890a25bf511e8d9278821107760fc29441b7 SHA512 64610239ef5b902daa4ff475b4fea194912ef2a50e24214fcecf7d63336208a642c5ae5f02b0f21d04a78acaef224ba9a29b06b9380dbd6a43553e704efc54fe -DIST votca-xtp-1.6.3.tar.gz 1405361 BLAKE2B 35b73f754f6485c96624e75db7583559601e286d1a782259266f7a4e210ab21615d8ba6d308975483428091bf58a55b8fc96327543c17f8b5786744560cdf239 SHA512 2de786a10a3776b6a6e187cd1c42b173cb912b1169b6283ccd245fac9b2f03a94235b2ff8a372dee83e33f6669211b1f79573b099ad9775971ece79a88ac990c +DIST votca-xtp-1.6.4.tar.gz 1405299 BLAKE2B 9d4e9d3f87e0c6be886df77bf52f9d8c0b4010fb1d77621a51b739986f3f5d70c85637c0d7b4d6a8a06d7dfc7e70ff5491bdc833a1b9da6fe1e8a9742a82d220 SHA512 f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af DIST votca-xtp-1.6.tar.gz 1404955 BLAKE2B 1599281ea1cd6b5a93b1d91f69a793af7bb9cd2fbf70157e5d40a5bfc72f973f3d97338f92157c2c482ad041f8afda298282b1f83dda66d0bb189bdc07bb5a23 SHA512 cb99c31fe7f1af53b8ccf50cc9cc304ed5c5b5d1a165e1a72a456c0bbf5ac8bb9263c9eff829acc74be348192afbf80fd4d80a2c20d1dd5d7f909b1b50368670 -DIST votca-xtp-1.6_rc1.tar.gz 13586771 BLAKE2B d5b72a7389b77df0570eac0021870bba3fa66a89b3a2df1e08632b1c1827884d101ef8d972762dae35e44e53e7a9fe9278d3204eec09c35d091ab3427b055be4 SHA512 0b54eddcf944967b1d41f75f4887eba9edc3be18b94d319e93e795a24f58a2877d7f60afd806290eacb41d329d1b1206ebaab83874d6be2d5b026f06dbc19dfd -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-1.5.1.pdf 912290 BLAKE2B 4511885f5506f542d639b5c7d2bb2e6f4f24df8d7929959ff707ae9c28c357346ebc7cde072f742309f3ef8a6b00a51d0873071cdc4cbcd291670fca788f46a7 SHA512 b410ddad0566933a2c9ad386fb6f4df0e71b316a84bce8c841e94df8f438959f0967ade63d1146549d453c2ecdb48e3d8b1fd147e53888e1717c6db3d07ba061 -DIST votca-xtp-manual-1.5.pdf 923211 BLAKE2B 5d2c78260365c6339753e1663d707d642dea870183386f799e8fb34517fdb69680293b77356ae00c3ee6b66053c614b7174503e2e752790a56e7dd2976b3cb0a SHA512 86079339de1cb6e3d0487ad816e86deebe6a1bddcac1f06801e3f94eca2e19b30ec61b286f13429e257aa152129f5dbb4bbbc88ac9d58bf1a9aeb1c3f430d3e0 -EBUILD votca-xtp-1.4.1.ebuild 1608 BLAKE2B 99eed8dd2235ecc6437468f7776d744bf267c4e6ecfc014d086b3b23a63e828d819e1df557cebf906ae470453c1d6596c3d2ec816270f483c9220f99b24ff962 SHA512 c69386fef427f43aac96237b2112730a54e3b22c9771c1e32fd6bc6a9b03729cae2fbf032070ca877eac0519167e6d7f6f24f33b07feb3b971e7cae68c2b1bfc -EBUILD votca-xtp-1.4.ebuild 1604 BLAKE2B 20244273bc8ccdf801ac4293542e4bd165cf4c630b5c9fb926cefa256c2d2b9d6619a006dd9668e054b15ab1f7831c16a82eff51e68d1b48be7c6008e58b49cd SHA512 973a2fcdf49b985ffd4a25dae87c1e6fa15e1b28e694c620e2397b37136fd8a9aa0334e04833bf767a9e791ce8112e8dd63364034604783656adeade5b42b438 -EBUILD votca-xtp-1.5.1.ebuild 1617 BLAKE2B 5c6e63f4e215d2c8bb677452809afffe7d7ff54358a5525fdde5144f79579856bdab2638ab822d5b5a9361eb41e58b71da74a7216c300ad90a0a2337a49f74f1 SHA512 4b088f737909f629f3962e400bf1d3026c8c730d11cb6e9aa7378a0fa07476c127bbc3bc356223c61d47ff0399bcdb1f46d6b9ebf04254aa88b68e80970ad998 -EBUILD votca-xtp-1.5.ebuild 1615 BLAKE2B 5b4281036b2e026a9abd125382dfc64bff17fca1c4038589de5acce67349f4cf31928c329cc779d5c67f3f65c53882274fdfd6728d05de2866884938b7f5a2f1 SHA512 bbf7ad397d6a36a75eebe68279457e919646fc59b2005d6461109a750c08707bcd2fbdca0d37ebb3ddd3d9d329c7e29bbb9428e90e9e57be66110094de5c42d7 -EBUILD votca-xtp-1.6.1.ebuild 981 BLAKE2B ecd6a440ef81d8ad5ebfc3eea4e45c514dfe51f8987676b1e2e4033c28af21894db70bbdb719c3d940cc87b7e0c315bc4f5df4809553533459254595181882ae SHA512 8b454f32bad0dc99c2dab5e13d3a7571d3c0d01e8513b4d7f49992c8a412565a422d97ff4444f05817718199d05c55cbd8082cca3dd3c3333a353a4b9a56c2f2 -EBUILD votca-xtp-1.6.2.ebuild 964 BLAKE2B f5fd731d4ee14b579e7a19b07cf68f8a4a5fb301d4b80ef106f0473c15329ee367c93d7186bc179a1468fa69b465255592f660ec0b607624821610f8d6e89976 SHA512 8227e9223003934969a958b95df0208aaae2cf4829db1de7a6ca4384778200a8109ff7fe8eabf0d3487fdc3c06c1ff3d165c73c45e7e8a831b38fef497afd7dd -EBUILD votca-xtp-1.6.3.ebuild 964 BLAKE2B f5fd731d4ee14b579e7a19b07cf68f8a4a5fb301d4b80ef106f0473c15329ee367c93d7186bc179a1468fa69b465255592f660ec0b607624821610f8d6e89976 SHA512 8227e9223003934969a958b95df0208aaae2cf4829db1de7a6ca4384778200a8109ff7fe8eabf0d3487fdc3c06c1ff3d165c73c45e7e8a831b38fef497afd7dd +EBUILD votca-xtp-1.6.4.ebuild 964 BLAKE2B f5fd731d4ee14b579e7a19b07cf68f8a4a5fb301d4b80ef106f0473c15329ee367c93d7186bc179a1468fa69b465255592f660ec0b607624821610f8d6e89976 SHA512 8227e9223003934969a958b95df0208aaae2cf4829db1de7a6ca4384778200a8109ff7fe8eabf0d3487fdc3c06c1ff3d165c73c45e7e8a831b38fef497afd7dd EBUILD votca-xtp-1.6.ebuild 977 BLAKE2B 55f35d70c0eb6df4b22da9202f9f18e5baeba6d7cef8386b1f3a1a83514b2329519bd8bdcda29c345e9d18014841206628830f8b6a2a9883de04f12125bea1a7 SHA512 05c71cce9b9621d2b04af7d4f4809c24914c5554facfb0420054cccc26240805380a47def2ba203767b199914e63e5380b928b1f58b0d80e14469b911508be91 -EBUILD votca-xtp-1.6_rc1.ebuild 970 BLAKE2B e1e338caee101e1b02ca208687da8c30c556c543f24fb515f0e423212899880870d625bccf70b6be9b06e61380b01ca12b9a093a6f3ed69ede52bf20680e5636 SHA512 722a6c10721392baa19c606ab18e114aed9700bc7d4f4365b7d907b329f5a205678e5bc592a085908382b3ecc282b9fe256baa75aa2705ca9148ea767946dc6b EBUILD votca-xtp-9999.ebuild 964 BLAKE2B f5fd731d4ee14b579e7a19b07cf68f8a4a5fb301d4b80ef106f0473c15329ee367c93d7186bc179a1468fa69b465255592f660ec0b607624821610f8d6e89976 SHA512 8227e9223003934969a958b95df0208aaae2cf4829db1de7a6ca4384778200a8109ff7fe8eabf0d3487fdc3c06c1ff3d165c73c45e7e8a831b38fef497afd7dd MISC metadata.xml 453 BLAKE2B 51ee11d9c55f15fd0382a7c422d1c12364901a5ac257f57d04b91b8ca77acf9c1eb709879bfc6042b577961352cbc4e31b01ece3a8c650eaffa9b4ebc6d385fb SHA512 892c8f84df6bd19e969b372def9a485be9121d8f7ab410b532529980298e57d0705f73fac409d8f251449cf2119dd3f28133e08d21d0e73b27d5ec0e9a3f205e diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild deleted file mode 100644 index 55306bb34700..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild +++ /dev/null @@ -1,71 +0,0 @@ -# Copyright 1999-2021 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-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${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 deleted file mode 100644 index 8931e0f663e9..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild +++ /dev/null @@ -1,71 +0,0 @@ -# Copyright 1999-2021 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-${PV}.pdf )" - KEYWORDS="amd64 x86 ~amd64-linux" - S="${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-1.5.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild deleted file mode 100644 index 0d1043e3f97f..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild +++ /dev/null @@ -1,73 +0,0 @@ -# Copyright 1999-2021 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-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="~amd64" -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-1.5.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild deleted file mode 100644 index 3bbf02f0508e..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild +++ /dev/null @@ -1,73 +0,0 @@ -# Copyright 1999-2021 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-${PV}.pdf )" - KEYWORDS="amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/${P#votca-}" -else - inherit git-r3 - EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="amd64" -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-1.6.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild deleted file mode 100644 index a77afb4d4bdf..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild +++ /dev/null @@ -1,45 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit bash-completion-r1 cmake-utils multilib - -IUSE="" -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${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-${PV} - >=dev-cpp/eigen-3.3 - sci-libs/hdf5[cxx] - ~sci-chemistry/votca-csg-${PV} - sci-libs/libxc" - -DEPEND="${RDEPEND} - virtual/pkgconfig" - -DOCS=( README.md NOTICE CHANGELOG.md ) - -pkg_postinst() { - einfo - einfo "Please read and cite:" - einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" - einfo "https://doi.org/10.1021/acs.jctc.8b00617" - einfo -} diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild deleted file mode 100644 index a709871034bc..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild +++ /dev/null @@ -1,45 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit bash-completion-r1 cmake multilib - -IUSE="" -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${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-${PV} - >=dev-cpp/eigen-3.3 - sci-libs/hdf5[cxx] - ~sci-chemistry/votca-csg-${PV} - sci-libs/libxc" - -DEPEND="${RDEPEND} - virtual/pkgconfig" - -DOCS=( README.md NOTICE CHANGELOG.md ) - -pkg_postinst() { - einfo - einfo "Please read and cite:" - einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" - einfo "https://doi.org/10.1021/acs.jctc.8b00617" - einfo -} diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild index a709871034bc..a709871034bc 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild deleted file mode 100644 index bfad14f58ab4..000000000000 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild +++ /dev/null @@ -1,45 +0,0 @@ -# Copyright 1999-2021 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit bash-completion-r1 cmake-utils multilib - -IUSE="" -if [ "${PV}" != "9999" ]; then - SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux" - S="${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-${PV} - >=dev-cpp/eigen-3.3 - sci-libs/hdf5[cxx] - ~sci-chemistry/votca-csg-${PV} - sci-libs/libxc" - -DEPEND="${RDEPEND} - virtual/pkgconfig" - -DOCS=( README.md NOTICE CHANGELOG.md ) - -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 -} |