From e3f21c8aff8a76afe3423721c437a088e9232840 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Tue, 23 Apr 2024 23:59:27 +0100 Subject: gentoo auto-resync : 23:04:2024 - 23:59:26 --- sci-chemistry/Manifest.gz | Bin 9197 -> 9197 bytes sci-chemistry/votca/Manifest | 4 +- sci-chemistry/votca/votca-2022.1-r1.ebuild | 80 +++++++++++++++++++++++++++++ sci-chemistry/votca/votca-2022.1.ebuild | 80 ----------------------------- sci-chemistry/votca/votca-9999.ebuild | 4 +- 5 files changed, 84 insertions(+), 84 deletions(-) create mode 100644 sci-chemistry/votca/votca-2022.1-r1.ebuild delete mode 100644 sci-chemistry/votca/votca-2022.1.ebuild (limited to 'sci-chemistry') diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz index bb4ee1b8daac..6328d5eae65b 100644 Binary files a/sci-chemistry/Manifest.gz and b/sci-chemistry/Manifest.gz differ diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest index 276b82b48ebc..f8eb4f2293fe 100644 --- a/sci-chemistry/votca/Manifest +++ b/sci-chemistry/votca/Manifest @@ -1,4 +1,4 @@ DIST votca-2022.1.tar.gz 61692029 BLAKE2B c58023098f596d7c6f301e94883df3e442761b8c1009823ef5a07e788fabb2a0fa572326e0d614f8102104ef5dcec89505da1c911bb703126c123d2a25a2031e SHA512 dda5cbf1835440abd1b0b511275e10e5facfa9f133062ae082cca4f5654e4af0be0b574b87c70004c0d07920519927bac5620b89ce073de9985bdf792f0dd21a -EBUILD votca-2022.1.ebuild 1869 BLAKE2B 84dea8201ac139cb8feb443f0d4fb50ca8189eb202e5d2caf0a90ec98ba7906c45f5fc0c283d98f8fb2da4bb2c71dc31f81ccc044c8b49a37f734a976c0b188c SHA512 f7dccdaad60a15f418c0802242d1802f6559f2b58b04200993780d5c04fd54cf1577aa8549547e7764408e8c8fec3197c85e85227634115ca5257af827eb09af -EBUILD votca-9999.ebuild 1870 BLAKE2B e5d1e62abd6493e209eb90e47e58bc23064d335f8fe2372b5ec8fd91041ad7aa27209234ecf2973aae6d0dd92e766ba3f3784a6db9ce67f9ce791ec7baf75fcc SHA512 4c4b8f94583a61dc47cb155d5da0c3dc4532199bbe2ff7949ffc96ab4ed0e9879ff1b97738ac886ad3e606d4f52b840faf1c0ce8eb4bde0938375e6e3f6319ea +EBUILD votca-2022.1-r1.ebuild 1871 BLAKE2B 52840f4654fba69077c0950ba5ffee7abb9c4cd0c937bfe3331aa70ec1e0dc44af2309ddba033a660f31d77ade08bd74da90551586d16ceb4d71aa2894a1d7b0 SHA512 ea82eb9c580ff6e5337bf1d96d3c8c716d207d5515df03c466e3a775a89aeba59bc533ee3f047cae23bcefc3653c3a4f98cf752ca4585e7cbe61bab1a6059239 +EBUILD votca-9999.ebuild 1872 BLAKE2B cf72b8d2731e2dd7a11609a760bcdd918579eca872c8ffdc96931220df192d14e535b7a2c4e23861a44a0fa3acd56c5a0e65a324adf9322ecf7d79ebb0916f02 SHA512 7f068a887eb57eba03b83589cb474a5269179233b300f5f3c861a21f9aa40397ed8407cb89046c19f6ea42b89ae51b3b83e43fd73dd9c78952fbbf2aac0127a9 MISC metadata.xml 465 BLAKE2B 3fe0aa7dbb87cfe5ec1b5d1500dccb087f2f582982ab7d41687675f7ad38ce3eae1c12141ab8a020d467114cc7017da64ceaa65a10bb37f55ff3aed3e113378b SHA512 b204a6c45aea2fc428a0e421cfc22a218e59ef4f9cb8e352bdf8983272c9f28baf2beec4650ca65e8fb640d713dbdb39d2f43b1ccfce8329b0c3669e6b4562c8 diff --git a/sci-chemistry/votca/votca-2022.1-r1.ebuild b/sci-chemistry/votca/votca-2022.1-r1.ebuild new file mode 100644 index 000000000000..ad5aa680498e --- /dev/null +++ b/sci-chemistry/votca/votca-2022.1-r1.ebuild @@ -0,0 +1,80 @@ +# Copyright 1999-2024 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 +PYTHON_COMPAT=( python3_{9..11} ) + +inherit bash-completion-r1 cmake python-single-r1 + +if [[ ${PV} == *9999 ]]; then + inherit git-r3 + EGIT_REPO_URI="https://github.com/votca/votca.git" +else + if [[ ${PV} = *_rc[1-9] ]]; then + MY_PV="${PV%%_rc*}-rc.${PV##*_rc}" + else + MY_PV="${PV}" + fi + SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz" + KEYWORDS="amd64 ~x86 ~amd64-linux" + S="${WORKDIR}/votca-${MY_PV}" +fi + +DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications" +HOMEPAGE="https://www.votca.org/" + +LICENSE="Apache-2.0" +SLOT="0" +IUSE="+gromacs test" +REQUIRED_USE="${PYTHON_REQUIRED_USE}" +RESTRICT="!test? ( test )" + +RDEPEND=" + !sci-libs/votca-tools + !sci-chemistry/votca-csg + !sci-chemistry/votca-xtp + ${PYTHON_DEPS} + app-shells/bash:* + >=dev-cpp/eigen-3.3 + dev-libs/boost:= + dev-libs/expat + sci-libs/fftw:3.0= + dev-lang/perl + gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) + sci-libs/hdf5:=[cxx] + sci-libs/libxc + sci-libs/libint:2 +" +DEPEND="${RDEPEND}" +BDEPEND="virtual/pkgconfig" + +DOCS=( README.rst NOTICE.rst CHANGELOG.rst ) + +src_prepare() { + # espressopp was removed from gentoo + rm -r ./csg-tutorials/spce/ibi_espressopp || die + python_fix_shebang . + cmake_src_prepare +} + +src_configure() { + local mycmakeargs=( + -DENABLE_TESTING=$(usex test) + -DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs) + -DBUILD_CSGAPPS=ON + -DINSTALL_RC_FILES=OFF + -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON + ) + cmake_src_configure +} + +pkg_postinst() { + einfo + einfo "Please read and cite:" + einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" + einfo + einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). " + einfo "https://dx.doi.org/10.1021/ct900369w" + einfo +} diff --git a/sci-chemistry/votca/votca-2022.1.ebuild b/sci-chemistry/votca/votca-2022.1.ebuild deleted file mode 100644 index f6ccde06ed4a..000000000000 --- a/sci-chemistry/votca/votca-2022.1.ebuild +++ /dev/null @@ -1,80 +0,0 @@ -# Copyright 1999-2023 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 -PYTHON_COMPAT=( python3_{9..11} ) - -inherit bash-completion-r1 cmake python-single-r1 - -if [[ ${PV} == *9999 ]]; then - inherit git-r3 - EGIT_REPO_URI="https://github.com/votca/votca.git" -else - if [[ ${PV} = *_rc[1-9] ]]; then - MY_PV="${PV%%_rc*}-rc.${PV##*_rc}" - else - MY_PV="${PV}" - fi - SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 ~x86 ~amd64-linux" - S="${WORKDIR}/votca-${MY_PV}" -fi - -DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications" -HOMEPAGE="https://www.votca.org/" - -LICENSE="Apache-2.0" -SLOT="0" -IUSE="+gromacs test" -REQUIRED_USE="${PYTHON_REQUIRED_USE}" -RESTRICT="!test? ( test )" - -RDEPEND=" - !sci-libs/votca-tools - !sci-chemistry/votca-csg - !sci-chemistry/votca-xtp - ${PYTHON_DEPS} - app-shells/bash:* - >=dev-cpp/eigen-3.3 - dev-libs/boost:= - dev-libs/expat - sci-libs/fftw:3.0= - dev-lang/perl - gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) - sci-libs/hdf5[cxx] - sci-libs/libxc - sci-libs/libint:2 -" -DEPEND="${RDEPEND}" -BDEPEND="virtual/pkgconfig" - -DOCS=( README.rst NOTICE.rst CHANGELOG.rst ) - -src_prepare() { - # espressopp was removed from gentoo - rm -r ./csg-tutorials/spce/ibi_espressopp || die - python_fix_shebang . - cmake_src_prepare -} - -src_configure() { - local mycmakeargs=( - -DENABLE_TESTING=$(usex test) - -DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs) - -DBUILD_CSGAPPS=ON - -DINSTALL_RC_FILES=OFF - -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON - ) - cmake_src_configure -} - -pkg_postinst() { - einfo - einfo "Please read and cite:" - einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" - einfo "https://doi.org/10.1021/acs.jctc.8b00617" - einfo - einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). " - einfo "https://dx.doi.org/10.1021/ct900369w" - einfo -} diff --git a/sci-chemistry/votca/votca-9999.ebuild b/sci-chemistry/votca/votca-9999.ebuild index 5c883cbd44b8..04064219f641 100644 --- a/sci-chemistry/votca/votca-9999.ebuild +++ b/sci-chemistry/votca/votca-9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2023 Gentoo Authors +# Copyright 1999-2024 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -41,7 +41,7 @@ RDEPEND=" sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) - sci-libs/hdf5[cxx] + sci-libs/hdf5:=[cxx] sci-libs/libxc sci-libs/libint:2 " -- cgit v1.2.3