diff options
Diffstat (limited to 'sci-chemistry')
59 files changed, 527 insertions, 218 deletions
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..3d0f96bd6e0e --- /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_{6,7,8,9,10} ) + +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 3f78fef82233..2936149307db 100644 --- a/sci-chemistry/MDAnalysis/Manifest +++ b/sci-chemistry/MDAnalysis/Manifest @@ -1 +1,2 @@ DIST MDAnalysis-0.18.0.tar.gz 11085390 BLAKE2B 70b5530a0800370fbee2805d8c4cb495f2e339b29c13c0a2442e3310c1b941ccf459a19d0a490c47a28b77ffeeaca581100ef06b7196cb9fcdb1b71d5d0c871f SHA512 b235471c04ab2e117fe25e972d88a6245b1641f96d30eafd2f68949c8af8c1360eed49b1ec9960d8c386c0bbca8b3749cec322eb19f9975f15225983af0f5819 +DIST MDAnalysis-1.0.0.tar.gz 19552874 BLAKE2B dab625a898d71a67a37ac5b58eb23ded9487f475e3c76f6c335a0ed5b32a43785d0473d089fcfc56c07263d82248bf5ee7b50c513441b10fc97f97b49411cc5f SHA512 4a001f45695308dd5f296bd2850d5d585c065e6b0f55efca65d91e452d78c85f13fd614eca0176a8d330e14a1c9e8ccbb919c3d4ae995b1945d09dc3ad687195 diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index 41f83fffa7ae..b1021dc2e3b2 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -1,13 +1,12 @@ 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 diff --git a/sci-chemistry/gromacs/gromacs-2018.8.ebuild b/sci-chemistry/gromacs/gromacs-2018.8.ebuild index b94733d48bf6..83c12ffbe483 100644 --- a/sci-chemistry/gromacs/gromacs-2018.8.ebuild +++ b/sci-chemistry/gromacs/gromacs-2018.8.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -11,7 +11,7 @@ SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" -KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" +KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos" ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" diff --git a/sci-chemistry/gromacs/gromacs-2019.6.ebuild b/sci-chemistry/gromacs/gromacs-2019.6.ebuild index b28949421212..3e0a86662cb9 100644 --- a/sci-chemistry/gromacs/gromacs-2019.6.ebuild +++ b/sci-chemistry/gromacs/gromacs-2019.6.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -11,7 +11,7 @@ SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf ) test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" -KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" +KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos" ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" diff --git a/sci-chemistry/gromacs/gromacs-2020.4.ebuild b/sci-chemistry/gromacs/gromacs-2020.4.ebuild index 7817a563a75e..055c73ca4cc3 100644 --- a/sci-chemistry/gromacs/gromacs-2020.4.ebuild +++ b/sci-chemistry/gromacs/gromacs-2020.4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -22,7 +22,7 @@ else SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" + 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" diff --git a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.5.ebuild index b28949421212..41d293e44c3f 100644 --- a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2020.5.ebuild @@ -1,17 +1,29 @@ -# Copyright 1999-2020 Gentoo Authors +# 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 cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils +PYTHON_COMPAT=( python3_{6,7,8,9,10} ) -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 ~x86-macos" +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-${PV/_/-}.tar.gz )" + KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" +fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -23,7 +35,7 @@ HOMEPAGE="https://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${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}_${x}_mpi" \ diff --git a/sci-chemistry/gromacs/gromacs-2020.9999.ebuild b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild index cbd66a698cda..41d293e44c3f 100644 --- a/sci-chemistry/gromacs/gromacs-2020.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -22,7 +22,7 @@ else SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" + 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" diff --git a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild index 48491718fdc2..6a1970fb41a0 100644 --- a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -22,7 +22,7 @@ else SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" + KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" diff --git a/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild b/sci-chemistry/gromacs/gromacs-2021_rc1.ebuild index 48491718fdc2..6a1970fb41a0 100644 --- a/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild +++ b/sci-chemistry/gromacs/gromacs-2021_rc1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -22,7 +22,7 @@ else SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" + 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 cpu_flags_x86_avx512f cpu_flags_arm_neon" diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 48491718fdc2..6a1970fb41a0 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -22,7 +22,7 @@ else SRC_URI=" http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" + KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" diff --git a/sci-chemistry/mdtraj/Manifest b/sci-chemistry/mdtraj/Manifest index 8e63d1026da5..369fb48765ab 100644 --- a/sci-chemistry/mdtraj/Manifest +++ b/sci-chemistry/mdtraj/Manifest @@ -1,2 +1 @@ -DIST mdtraj-1.9.1.tar.gz 1985711 BLAKE2B 625b7c1da998bd46732604dcc93c76f970f3c79f10e81aa9f4b3051ee45101efea8afd803d539ba1831dac3e7ed208d7c3773f74189a3887063cbff2b4d79df6 SHA512 015d9d1e258a7a207ac3b7e7a81b87c308e8684ee0a173ae9b722a90910e95e7f2ee18158c163212fae39d093b0cf397293d6e713538acb1fd20a7b70f2adc76 DIST mdtraj-1.9.4.tar.gz 2133297 BLAKE2B c1507246bf0c8d7f6753f3d505f940e6f2f001361e42f10c9775647a7e6b58edf2d3953a8e48932f6bf9ad90b27e1baf30df6a7c1a590e49a860175822a25360 SHA512 55f67546db20ce63da3af2231df459e9983e15a65da960784613f746dcce820fe6b0deffbb21b528e93fc6cf674dc7a25ee11110894d2a89e5504e20d200ca38 diff --git a/sci-chemistry/mdtraj/mdtraj-1.9.1.ebuild b/sci-chemistry/mdtraj/mdtraj-1.9.1.ebuild deleted file mode 100644 index fb0bc8d657e3..000000000000 --- a/sci-chemistry/mdtraj/mdtraj-1.9.1.ebuild +++ /dev/null @@ -1,34 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -PYTHON_COMPAT=( python3_{6,7,8,9,10} ) -inherit distutils-r1 - -DESCRIPTION="Read, write and analyze MD trajectories with only a few lines of Python code" -HOMEPAGE="https://mdtraj.org" -SRC_URI="mirror://pypi/${PN:0:1}/${PN}/${P}.tar.gz" - -SLOT="0" -LICENSE="GPL-2" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" -IUSE="test" -RESTRICT="!test? ( test )" - -RDEPEND=" - dev-python/setuptools[${PYTHON_USEDEP}] - dev-python/numpy[${PYTHON_USEDEP}] - dev-python/scipy[${PYTHON_USEDEP}] - dev-python/pandas[${PYTHON_USEDEP}] - dev-python/pytables[${PYTHON_USEDEP}] - dev-python/networkx[${PYTHON_USEDEP}] -" -DEPEND="${RDEPEND} - test? ( dev-python/nose[${PYTHON_USEDEP}] )" - -python_prepare() { - sed -e "s:re.match('build.*(mdtraj.*)', output_dir).group(1):'.':g" \ - -i basesetup.py || die - distutils-r1_python_prepare_all -} diff --git a/sci-chemistry/nmrglue/Manifest b/sci-chemistry/nmrglue/Manifest index b1414f469d94..a887763be6c1 100644 --- a/sci-chemistry/nmrglue/Manifest +++ b/sci-chemistry/nmrglue/Manifest @@ -1,2 +1 @@ -DIST nmrglue-0.5.tar.gz 142604 BLAKE2B 9a018a73bea46176fc06042013cb23b3eeb962df8a595388da536d17f1d2d4d550065c5492df28de860ea1290314d2fa1110af349be0c2a8b1b31677b3e4afbc SHA512 2a4b94eb6bae966000bfdee4dd16f4e312568915fb5f19f59f84c6deff690703f54f76366d3f9299f7ec187192ff64f2bf62836617a424d4c5c895c67d819af2 DIST nmrglue-0.7.tar.gz 166596 BLAKE2B 769dbe1330a2b610393cea07edcb7c997d219038ead0330e442b491b84a51f3d1ac0dd22a9399b1af2f97fbfbf0d24316bd834d71804b4607209c5d11f24939e SHA512 4d9959d151954f38efc7ea4f93539970bc75098403b0b5575f0c4ff6c2c25c1f08e207d2dee281109ffb2bdea53f2e7beb04e251cec1f638712dfe38430c23d5 diff --git a/sci-chemistry/nmrglue/files/nmrglue-0.5-nohyper.patch b/sci-chemistry/nmrglue/files/nmrglue-0.5-nohyper.patch deleted file mode 100644 index 103f5b154d0b..000000000000 --- a/sci-chemistry/nmrglue/files/nmrglue-0.5-nohyper.patch +++ /dev/null @@ -1,33 +0,0 @@ -From ba1eee9e71623110511545c058afe2a92e139aa5 Mon Sep 17 00:00:00 2001 -From: Jonathan Helmus <jjhelmus@gmail.com> -Date: Tue, 3 Mar 2015 19:47:05 -0600 -Subject: [PATCH] pipe_proc.py tp function correctly sets FDSIZE. - -Fixes issue #27 ---- - nmrglue/process/pipe_proc.py | 7 +++++-- - 1 file changed, 5 insertions(+), 2 deletions(-) - -diff --git a/nmrglue/process/pipe_proc.py b/nmrglue/process/pipe_proc.py -index 79b6303..8c1271c 100644 ---- a/nmrglue/process/pipe_proc.py -+++ b/nmrglue/process/pipe_proc.py -@@ -1527,13 +1527,16 @@ def tp(dic, data, hyper=False, nohyper=False, auto=False, nohdr=False): - data = np.array(p.tp_hyper(data), dtype="complex64") - else: - data = p.tp(data) -- if dic[fn2 + "QUADFLAG"] != 1 and nohyper is not True: -+ if dic[fn2 + "QUADFLAG"] != 1 and nohyper is False: - # unpack complex as needed - data = np.array(p.c2ri(data), dtype="complex64") - - # update the dimentionality and order - dic["FDSLICECOUNT"] = data.shape[0] -- if data.dtype == 'float32': -+ if (data.dtype == 'float32') and (nohyper is True): -+ # when nohyper is True and the new last dimension was complex -+ # prior to transposing then FDSIZE is set as if the dimension was -+ # converted to complex data, that is half the actual size. - dic["FDSIZE"] = data.shape[1] / 2 - else: - dic["FDSIZE"] = data.shape[1] diff --git a/sci-chemistry/nmrglue/nmrglue-0.5-r1.ebuild b/sci-chemistry/nmrglue/nmrglue-0.5-r1.ebuild deleted file mode 100644 index ea694d51bede..000000000000 --- a/sci-chemistry/nmrglue/nmrglue-0.5-r1.ebuild +++ /dev/null @@ -1,35 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=5 - -PYTHON_COMPAT=( python3_{6,7,8,9,10} ) - -inherit distutils-r1 - -DESCRIPTION="A module for working with NMR data in Python" -HOMEPAGE="https://nmrglue.com/" -SRC_URI="https://github.com/jjhelmus/nmrglue/releases/download/v${PV}/${P}.tar.gz" - -SLOT="0" -LICENSE="BSD" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" -IUSE="test" -RESTRICT="!test? ( test )" - -RDEPEND=" - dev-python/matplotlib[${PYTHON_USEDEP}] - dev-python/numpy[${PYTHON_USEDEP}] - dev-python/scipy[${PYTHON_USEDEP}]" -DEPEND=" - test? ( - ${RDEPEND} - dev-python/nose[${PYTHON_USEDEP}] - ) -" - -PATCHES=( "${FILESDIR}"/${P}-nohyper.patch ) - -python_test() { - nosetests --verbosity=3 || die -} diff --git a/sci-chemistry/probe/probe-2.13.110909.ebuild b/sci-chemistry/probe/probe-2.13.110909.ebuild index 3c89358ebab6..09007fc6b43c 100644 --- a/sci-chemistry/probe/probe-2.13.110909.ebuild +++ b/sci-chemistry/probe/probe-2.13.110909.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ SRC_URI="http://kinemage.biochem.duke.edu/downloads/software/probe/${MY_P}.src.z LICENSE="richardson" SLOT="0" -KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" +KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux ~x64-macos" BDEPEND="app-arch/unzip" 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-r1.ebuild b/sci-chemistry/pymol/pymol-2.4.0-r1.ebuild new file mode 100644 index 000000000000..b1c87e577db5 --- /dev/null +++ b/sci-chemistry/pymol/pymol-2.4.0-r1.ebuild @@ -0,0 +1,116 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +PYTHON_COMPAT=( python3_{6,7,8,9,10} ) +DISTUTILS_USE_SETUPTOOLS=no + +inherit desktop optfeature flag-o-matic xdg distutils-r1 + +DESCRIPTION="A Python-extensible molecular graphics system" +HOMEPAGE="https://www.pymol.org/" +SRC_URI=" + https://dev.gentoo.org/~jlec/distfiles/${PN}-1.8.4.0.png.xz + https://github.com/schrodinger/pymol-open-source/archive/v${PV}.tar.gz -> ${P}.tar.gz + " +RESTRICT="mirror" +LICENSE="PSF-2.2" +SLOT="0" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" +IUSE="+netcdf web" + +DEPEND=" + dev-libs/msgpack[cxx] + dev-libs/mmtf-cpp + dev-python/pyopengl[${PYTHON_USEDEP}] + dev-python/PyQt5[opengl,${PYTHON_USEDEP}] + dev-python/numpy[${PYTHON_USEDEP}] + dev-python/pmw[${PYTHON_USEDEP}] + media-libs/freetype:2 + media-libs/glew:0= + media-libs/glm + media-libs/libpng:0= + media-video/mpeg-tools + sys-libs/zlib + netcdf? ( sci-libs/netcdf:0= ) +" +RDEPEND="${DEPEND} + sci-chemistry/chemical-mime-data +" + +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" \ + -i setup.py || die + + sed \ + -e "s:/opt/local:${EPREFIX}/usr:g" \ + -e '/ext_comp_args/s:\[.*\]:[]:g' \ + -i setup.py || die + sed \ + -e "s:\['msgpackc'\]:\['msgpack'\]:g" \ + -i setup.py || die + + append-cxxflags -std=c++0x + + use !netcdf && mydistutilsargs=( --no-vmd-plugins ) + + distutils-r1_python_prepare_all +} + +python_install() { + distutils-r1_python_install \ + --pymol-path="${EPREFIX}/usr/share/pymol" + + sed \ + -e '1d' \ + -e "/APBS_BINARY_LOCATION/s:None:\"${EPREFIX}/usr/bin/apbs\":g" \ + -e "/APBS_PSIZE_LOCATION/s:None:\"$(python_get_sitedir)/pdb2pqr/src/\":g" \ + -e "/APBS_PDB2PQR_LOCATION/s:None:\"$(python_get_sitedir)/pdb2pqr/\":g" \ + -i "${D}/$(python_get_sitedir)"/pmg_tk/startup/apbs_tools.py || die +} + +python_install_all() { + distutils-r1_python_install_all + + sed \ + -e '1i#!/usr/bin/env python' \ + "${D}/$(python_get_sitedir)"/pymol/__init__.py > "${T}"/${PN} || die + + python_foreach_impl python_doscript "${T}"/${PN} + + # These environment variables should not go in the wrapper script, or else + # it will be impossible to use the PyMOL libraries from Python. + cat >> "${T}"/20pymol <<- EOF || die + PYMOL_PATH="${EPREFIX}/usr/share/pymol" + PYMOL_DATA="${EPREFIX}/usr/share/pymol/data" + PYMOL_SCRIPTS="${EPREFIX}/usr/share/pymol/scripts" + EOF + + doenvd "${T}"/20pymol + + newicon "${WORKDIR}"/${PN}-1.8.4.0.png ${PN}.png + make_desktop_entry ${PN} PyMol ${PN} \ + "Graphics;Education;Science;Chemistry;" \ + "MimeType=chemical/x-pdb;chemical/x-mdl-molfile;chemical/x-mol2;chemical/seq-aa-fasta;chemical/seq-na-fasta;chemical/x-xyz;chemical/x-mdl-sdf;" + + if ! use web; then + rm -rf "${D}/$(python_get_sitedir)/web" || die + fi + + rm -f "${ED}"/usr/share/${PN}/LICENSE || die +} + +pkg_postinst() { + xdg_pkg_postinst + optfeature "Electrostatic calculations" sci-chemistry/apbs sci-chemistry/pdb2pqr +} diff --git a/sci-chemistry/pymol/pymol-2.4.0.ebuild b/sci-chemistry/pymol/pymol-2.4.0.ebuild index a2719901622c..00518111a8eb 100644 --- a/sci-chemistry/pymol/pymol-2.4.0.ebuild +++ b/sci-chemistry/pymol/pymol-2.4.0.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -17,7 +17,7 @@ SRC_URI=" RESTRICT="mirror" LICENSE="PSF-2.2" SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" IUSE="web" DEPEND=" diff --git a/sci-chemistry/surf/surf-1.0.ebuild b/sci-chemistry/surf/surf-1.0.ebuild index 951734f9f5b7..747fca1d762e 100644 --- a/sci-chemistry/surf/surf-1.0.ebuild +++ b/sci-chemistry/surf/surf-1.0.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -11,7 +11,7 @@ SRC_URI="http://www.ks.uiuc.edu/Research/vmd/extsrcs/surf.tar.Z -> ${P}.tar.Z" LICENSE="SURF" SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x86-macos" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" RDEPEND="!www-client/surf" diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest index 2b1a53b094a9..373cbaa92f2b 100644 --- a/sci-chemistry/votca-csg/Manifest +++ b/sci-chemistry/votca-csg/Manifest @@ -5,6 +5,7 @@ DIST votca-csg-1.5.tar.gz 429164 BLAKE2B da04bd9ce8e879e9a961006256e03d160fa49fe DIST votca-csg-1.6.1.tar.gz 474044 BLAKE2B 36ededfffe7af5b87b2a031f69afbb9cc727af9454466163312e48c23719f6fe3cb727de96c419ae6e7d4901576013bd76f84d8e7e394cc65df4d83bd1ce30bb SHA512 b8f0f1bf2ca57ee9e2050b4a76e1d725ccb0908314886415f36d4e4554953b4e1c93f7c05502afb77f9b7b5ef3059ebbf7f223b965ba72ae45736798fa2e6ad9 DIST votca-csg-1.6.2.tar.gz 522982 BLAKE2B e0376e04e7baabaa45cab2cc87ff3d7574a35a4a50d87763bb42232eb6f110904b9fb5cdee0a8f2b4057a441a8ca5e276a8d44e14ec3609301832c2ed18cfd94 SHA512 e1d88cc9d18718f323355736afaf309940234001abb39414dd4990f1ff231ef3e8f71d51c78929c422c296b96f304fa17f6c9671071148ff1446bdc1eb442708 DIST votca-csg-1.6.3.tar.gz 523225 BLAKE2B 4edb53515957f86f272c0bfbef2d72086432665d97fec4bda6011aaf732a5878c2d85e23d15ac24e5051ae3d11328799b5a0d76cf5c13a1202e11be10fe16b0b SHA512 7804d17f5c79ab6420653e1f1007539edb8c22dab47b0a9c776d726c9ac955ae2e3740bcfa171d9a347b074692be81499329a54e9dcfa53a173a7be082739525 +DIST votca-csg-1.6.4.tar.gz 537966 BLAKE2B c9ccc3aa28bdc4a2a2c080104b70602d8cf4be19a71e7d0b4a1c03d11f54b645984103d1662823a9308a4e4c4baedef731de06ff314b168f89e7326c0d3c8ee9 SHA512 4cdbf6c0a593720675f48f574ff9a93d038a48037543c1e09a4559d3eb262a2d8bf83d5f5dab85b4820a541e0c57f7cca78315d5b3382763e8acd8cc0fcb65ac DIST votca-csg-1.6.tar.gz 464175 BLAKE2B 1871c7edc4b4e848a06049a7c687e906f166312777bdbf5c65be8efe8d5032582fdca9dc7eca453b7013901f409326b0583c79731c68fa2b4e6366f021958b0b SHA512 76cda93023d46a66ae31edcec0ece709ddc70a9be9d098721b945006c197ed3b6cbd1e643158797be518c4fe66f7b23d3e8d8735cbd9e155db3db0d79929cfbe DIST votca-csg-1.6_rc1.tar.gz 479265 BLAKE2B c4ba3c81eefd375eea6f8c0b1cd60f9cc80898fb7e8e811ecc286f06d94bd4316edfca277649ec3f7f8b751b2f2928ca2dfe61cc3b1c3060a324ea783c62003f SHA512 6622648ddc3308ca2f8e98d6dbcd28e33a4e0fb44d96ef94ebcaa2e87e5ba3ca2ab83dcc1de4fd0803dbc20ba7192f5fdd2c935b364ed4e2122b5948c10d4936 DIST votca-csg-manual-1.4.1.pdf 1282641 BLAKE2B 370b7c8997649555fd2360b999cf381c340a74c3747afda23d0e9d346367cc6d14d4e9a0e9ac82184945427d30050dd623dd1b6d8218c6ff3d2f17331987aaae SHA512 e89f41af05eaeb9ea499e8625cc98e2632ec647ec2d8c9c9052dcd4d2935d082b29b51495514e3e06e73ce42b8cda7017fc523a013569378e2bc86bf88ad32d4 @@ -14,6 +15,7 @@ DIST votca-csg-manual-1.5.pdf 1273566 BLAKE2B edfa2adb942d968cf79499e89342b7aaab DIST votca-csg-manual-1.6.1.pdf 1248350 BLAKE2B d4433974e38785fb968bd357ed2914515b2a22a78d6417597265bb1420b5af8b7b9849533a5faba571bcf635eff8385b244b2252bf7a20d3adb9318cd7115b03 SHA512 d627a9c7a71b8ac5e8d6ca109f0ea56978706b0dd1408aaf10b75b4b52f40b6150063248477ca2b5922f603e8d582ddd4dec3de73b3991db5fbb7bf204d347a3 DIST votca-csg-manual-1.6.2.pdf 1241907 BLAKE2B 9d51682099081cb8301eed10e7bb4f3afea89561626da5f3b361939d8d9b4ed15bb49392074bc19c530d413f4913afbf4ce612ee62e0e4d22c30f856a2019cbb SHA512 a85094bfa9ae2fcef52f42af162eb1a94ed30de9d7785aac03d7591177f6982dd315874566ce2671df508a3139ce8816c6becf0e0c1d0bfb9b675063810eb3e7 DIST votca-csg-manual-1.6.3.pdf 1242192 BLAKE2B 18097cd949b1c874b41b9e0df0ae3815027a5d7fe3d7a3b236ae2aacb269106265e9467a4d78dfefd6f51bcd514727d88500e43d759df0d23f76644833d4b2f7 SHA512 a631670100dd1f26f2fa815b714dc51c7551f2d92d2072af210778cc380bfdcbc70d01c0a47b88b0ea351d73a5fd334db1da8463d21c933d7af3d7af3b10ccc2 +DIST votca-csg-manual-1.6.4.pdf 1242124 BLAKE2B 003a255d2869c8185f9e03038f646a80b682be3daceb18757c791f5d52101379402aee20c5dcb65ef8ce651bd6f6590ad5249e835e53ce92e04eb33214017a9e SHA512 36956acd24a21cb0a1dd26d6640b41b7473132948327c05856191b4f9531b4d1d5f98be68a9d1a847935d47633d483e87c2300634233a6e617a010c1fb563690 DIST votca-csg-manual-1.6.pdf 1248178 BLAKE2B 5213d55787041db81fe8563febbf130db6aed9233e569039b66d69cfb173131353d45bef824640ee7b0a3fed7821ede4d5a6ce6ffc14d1548499317afdc0248a SHA512 e91d4b8397b67808c9671b9adbaad41fd9a0ede90066e220839d86f21a9bbcd4e433534faf1dfbca106d55af5a6cce0425a5bdfa3eb30ebe14469594da0129ca DIST votca-csg-manual-1.6_rc1.pdf 1248403 BLAKE2B b702eff4a36d27d592147f115f4e9080cbf580b6401141a14865395f0cb927c35f60035f92724e71e5edadbbe3e317f93989eb6f2e0a0e7b9f685e56851546d2 SHA512 2514bd2fee4bae787a3f8c07d1f1d90061a2b503255efe0730ed164bb002c7e7ad7309ccd3b5b931994f70b7ed99afde28955d9ea1b34c86df21bfcb8bfb39bb DIST votca-csg-tutorials-1.4.1.tar.gz 6339417 BLAKE2B e9acf8e421f6fce4d97be2d51fb559979c6fd3e6b042525cedf32cadeab1dddc5b1aaf80bbbfd387da3bce71672759c2e84d317c789f616dc71834c72a581fff SHA512 896ec9d6b2537a06301046a74c1957708eb96d9854b3ec855fe3457208c142f6fb26a03e323a2644862a1efd0030fcceb1189f73655b984462f0f7127a02de90 @@ -23,5 +25,6 @@ DIST votca-csg-tutorials-1.5.tar.gz 5947774 BLAKE2B d497f1e9282c4cacc070d09d901a DIST votca-csg-tutorials-1.6.1.tar.gz 5945945 BLAKE2B 18ea7e406acf70e37049b1f8676551d96b20825fba25bb9c1e674b0f94f5ee41bd74ce77619880dfb2e2f1f8fb0b40de9ce8a5e9e9d8470639af057376a19632 SHA512 82d60fcea4859e1caa6138147848427dbdb1ddcf4e0713b6f2d50cd624ceacdbce1ceb8e98fb85d079d8d9de02f501ec8c9236243fe75761e44486f27207249b DIST votca-csg-tutorials-1.6.2.tar.gz 5945110 BLAKE2B 2871c89c763c8624deb877f90da10cd2021ec5b10a0d8473c4523b70a179247ad2e809aa5b0aab7c36a324d929b55f3b2070822914043382424b87fbf34ef05b SHA512 40f377a824f6c10be759adf3e1b87dbc5392b00e4a377ba04d998f96aa9b7ceb986c2e5cfac16ea3047f08d2d76deb7e9f3aadfba794f58b8f131861f7a7ff04 DIST votca-csg-tutorials-1.6.3.tar.gz 5944550 BLAKE2B ab84819cd567f60d05fe4368b077541fe4804dc91040354b99a37aa23831af26047b87d2b987a8eb20c4c588fd4fc099302493ce77b4df70f436fc372ec25a4a SHA512 a05b56272b293b5ec7ea5d413f4d34e023ac3f2fe018548891be71ba925181c05ea758b73a0264ee76626582084e7e9f8972dba66ceed31642d3f35796354b99 +DIST votca-csg-tutorials-1.6.4.tar.gz 5944389 BLAKE2B 66f1d4947bb28ec602250226ad2c08cc02278a90776acbcadca2df3078361435fb2353ee0fa299d0d19697d36682f20aab709d45539d5ac7e7070942601ebc3f SHA512 7e40037f2e70c861fd7f5c63806c17ad56672a340a8795fa745414940c55f593bef32b9f6b9050400131ed9e66aa927149e9d324a1c264364d8504baf1921e28 DIST votca-csg-tutorials-1.6.tar.gz 5946764 BLAKE2B 018bd00c86c0a85baf35afd2ea4206c96dee8f948dcbf331b53e6f685b69bf2c909731b15ba3261c86cee9e1960ec5cfa7b2ee0c6dcfabbbbc110789840184ad SHA512 36d3a66c19d230f2002170851345da7063aeef1f29841945b8a182f73922617823815dde5d7289fb0f80e771ac03780adacdf95af4814235edbf69a4772b3696 DIST votca-csg-tutorials-1.6_rc1.tar.gz 5946622 BLAKE2B 7bf0c7083ca7b148d16f7b77b9f785c11b16a8124a5435522e8c065859f4c2ae560c622f04021918b2683c9955d5a1b674c84fad179319f5fedb86616bbe24e7 SHA512 1c89f95944f8277a995d9d6d7dacfae2ae1be54a9a7b19c53d3464a4bdf5da0556e862033ba0a5f442b1ee5bd79bafd478655856fe266f4285c98e14512ce259 diff --git a/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild index 0befc57eab83..242c06183aa5 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.4.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2018 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.4.ebuild b/sci-chemistry/votca-csg/votca-csg-1.4.ebuild index e03178bcc5f8..b311e0ee4fd5 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.4.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild index 5c1f5f3523a5..863c9949b054 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.5.ebuild b/sci-chemistry/votca-csg/votca-csg-1.5.ebuild index 60aa63ec55b1..fc50a8f0f535 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.5.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.5.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild index ea11f5322557..1c3f1e12a40e 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.2.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.2.ebuild index ecfe51472e81..7ec1400e8b89 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.2.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild index ecfe51472e81..7ec1400e8b89 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild new file mode 100644 index 000000000000..7ec1400e8b89 --- /dev/null +++ b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild @@ -0,0 +1,92 @@ +# 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="https://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.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.ebuild index b89f843a3c66..5c3c6af495cb 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild index 538ccb737541..b94e5b7b74e9 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6_rc1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -13,7 +13,7 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csg/votca-csg-9999.ebuild b/sci-chemistry/votca-csg/votca-csg-9999.ebuild index 6bf7de981515..c8ae229b0f95 100644 --- a/sci-chemistry/votca-csg/votca-csg-9999.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -8,18 +8,15 @@ 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 ~x86-macos" + 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" @@ -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 ba12ae2fc2aa..aa8c16ad7a9d 100644 --- a/sci-chemistry/votca-csgapps/Manifest +++ b/sci-chemistry/votca-csgapps/Manifest @@ -5,5 +5,6 @@ DIST votca-csgapps-1.5.tar.gz 25975 BLAKE2B 185e759d658c6f763da2d26770766ec8ee05 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 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild index 2cecf68144a1..3ac9e4680b71 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2017 Gentoo Foundation +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild index c9f72556c4c9..019c2b770413 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2017 Gentoo Foundation +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild index e19687000288..2f7f8528f5d9 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild index 7daa6009c635..0f20a2595bed 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild index 779ca99720d0..9459e7c2c99e 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild index c10ab938281e..888fae9a8cda 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild index c10ab938281e..888fae9a8cda 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-9999.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild index c10ab938281e..888fae9a8cda 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-9999.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild index 1da7287b5a7d..9e040c4b1247 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild index 9c4bf309db24..4694735c5bb7 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6_rc1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -9,7 +9,7 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-ctp/votca-ctp-1.5.1.ebuild b/sci-chemistry/votca-ctp/votca-ctp-1.5.1.ebuild index a9562b8b1ed4..f75825648473 100644 --- a/sci-chemistry/votca-ctp/votca-ctp-1.5.1.ebuild +++ b/sci-chemistry/votca-ctp/votca-ctp-1.5.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild b/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild index a9562b8b1ed4..f75825648473 100644 --- a/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild +++ b/sci-chemistry/votca-ctp/votca-ctp-1.5.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest index af3c7ca11cc9..9c731d37fe5d 100644 --- a/sci-chemistry/votca-xtp/Manifest +++ b/sci-chemistry/votca-xtp/Manifest @@ -5,6 +5,7 @@ DIST votca-xtp-1.5.tar.gz 14637712 BLAKE2B af04de706f0d100968928459a03b6a94a94a2 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 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild index 5af6d98caceb..09f72544693a 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.4.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2018 Gentoo Foundation +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild index d1ad80a3f287..502c11703363 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2018 Gentoo Foundation +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild index 9680a81f12dc..3620603ff526 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.5.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild index 9ec1d0620db1..ed72e70dab68 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.5.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=6 @@ -11,7 +11,7 @@ IUSE="doc" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}/releases/download/v${PV}/${PN}-manual-${PV}.pdf )" - KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild index 53151cc728f4..3342d6e808ee 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake-utils multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild index 5615bbcf64e4..81c68df8c5dc 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild index 5615bbcf64e4..81c68df8c5dc 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild new file mode 100644 index 000000000000..81c68df8c5dc --- /dev/null +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild @@ -0,0 +1,45 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +CMAKE_MAKEFILE_GENERATOR="ninja" + +inherit bash-completion-r1 cmake multilib + +IUSE="" +if [ "${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="https://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="${RDEPEND} + virtual/pkgconfig" + +DOCS=( README.md NOTICE CHANGELOG.md ) + +pkg_postinst() { + einfo + einfo "Please read and cite:" + einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)" + einfo "https://doi.org/10.1021/acs.jctc.8b00617" + einfo +} diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild index 0e49bf2199f2..0f9f3cb7096e 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake-utils multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="amd64 x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild index af43fb9556b0..96921aa1cecd 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6_rc1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake-utils multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild index 5615bbcf64e4..81c68df8c5dc 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2020 Gentoo Authors +# Copyright 1999-2021 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -10,7 +10,7 @@ inherit bash-completion-r1 cmake multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="~amd64 ~x86 ~amd64-linux" S="${WORKDIR}/${P#votca-}" else inherit git-r3 diff --git a/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild b/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild index 46cc620cf06f..4f3bf877faec 100644 --- a/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild +++ b/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2016 Gentoo Foundation +# Copyright 1999-2019 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=5 |