Commit 413362f7 authored by Alexander B. Ustinov's avatar Alexander B. Ustinov
Browse files

qe-7.1

parent a5110668
DIST quantum-espresso-6.8.tar.gz 74152598 BLAKE2B 48852eb888342fc883bc8c39b94b6ac3f447d78f971562249a39e7cddf2d6d8bef0c452ba7bacbe172109dcc749c9a80717046c29456eb85b374a608211b3d57 SHA512 dbf94c9442dd2db0e4fccf76a7eb80592b596465636b79538e3ba4dc2876bb3a092887dbeafe2e52f0c86aa816ea92cac7f9efba336d03722d2c60a74dfe3a09
DIST quantum-espresso-7.0.tar.gz 79277864 BLAKE2B 00f44ebe6c2abcc1e98b7b48cc3b6f3208d7f80efa3f20ff03887125ed14a6495a2678ac6b865aeb4a9fc15bce47329ef7b03becc2b476f7bc5df32570517f16 SHA512 775e8e0db40083af785855a19a63fa7796a07df62edd984aa076844846631baf2c82ed52cf0f2753614ca965f0fe206fe6fa7f10066e4fea1ad07040d8e0b322
EBUILD quantum-espresso-6.8.ebuild 1874 BLAKE2B 03903f5fa7081665c4cb94b23d03669ce5e2ee63d71ceae28e236c31f273e062f196e4999335aa5e199d8042696fb3590b1e3b2883f99f8991cdb0af36ca07b3 SHA512 63ead9ecdda7c35950c1c2ef2c5f334377cc7a7babcfe616ffe083fc5ec96134f635b772c9df9e2a1ae8ef52168dd111f2b69bdc7de7d1be3ad84c2e13cc2d30
EBUILD quantum-espresso-7.0.ebuild 1882 BLAKE2B 563a67560ec2ed6e7e4eaa57a11789225d5fa9d41a6be97e99724ca91f313449ac8ad60bf86759c265435583ddd45edeedf6fc33038e931126e211744637bf98 SHA512 c11ed4227de42191dc1b975a5d3c9cd7005b9029d2efc6e585e120372119df16e0be4261dd51642b8a5ca92c2c0de010dfa4feea3b2d7109884c6399eef6813f
DIST quantum-espresso-7.1.tar.gz 71806584 BLAKE2B 52ad3c52611dbd096926903389cd692b145f4016ff03716d4f7689c8b2bf1145403b2e061bdb2535421afd8789ee09cf689c775d100d30e5eb92836eb3bcaa93 SHA512 9b34966b07e94f1e643486b99fc996e225381a657efa1ce262c34f95b271b06ddde80ed4eda53affb8c754bce4394ee8e78b22cf0d35a6539f71f33146151055
EBUILD quantum-espresso-7.1.ebuild 1927 BLAKE2B 89dd3544a34b80e7f8ddaeeb6dc20cf7a017b1f3c459639fd56916445c97239b043e3602b299d4e03df93e547e43405ec9cd48cd07f4405cb245494b80b4b015 SHA512 7f3464cc7383814f302bebb2611139980c9d96d1c245085283ee8b6ca9b9a9cd4b18cbda6a19c8125c7f998273fbce9dd0f9ed649661b089761a2827085b6c67
# Copyright 1999-2020 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=7
DESCRIPTION="Suite for first-principles electronic-structure calculations and materials modeling"
HOMEPAGE="https://www.quantum-espresso.org/"
CMAKE_MAKEFILE_GENERATOR=emake
inherit cmake
SRC_URI="https://gitlab.com/QEF/q-e/-/archive/qe-${PV}/q-e-qe-${PV}.tar.gz -> ${P}.tar.gz"
S="${WORKDIR}/q-e-qe-${PV}"
KEYWORDS="~amd64"
LICENSE="GPL-2"
SLOT="0"
IUSE="+system-blas +system-fftw +system-lapack +libxc hdf5 openmp mpi elpa scalapack"
RESTRICT="network-sandbox"
RDEPEND="
system-blas? ( virtual/blas[eselect-ldso] )
system-lapack? ( virtual/lapack[eselect-ldso] )
system-fftw? ( sci-libs/fftw[fortran] )
mpi? ( virtual/mpi[fortran,threads] system-fftw? ( sci-libs/fftw[mpi] ) )
scalapack? ( sci-libs/scalapack )
hdf5? ( sci-libs/hdf5[fortran] )
openmp? ( sys-devel/gcc[openmp] system-fftw? ( sci-libs/fftw[openmp] ) )
libxc? ( sci-libs/libxc )
elpa? ( sci-libs/elpa openmp? ( sci-libs/elpa[openmp] ) mpi? ( sci-libs/elpa[mpi] ) )
"
DEPEND="${RDEPEND} \
sys-devel/gcc[fortran]
"
BDEPEND=""
src_configure() {
local mycmakeargs=(
-DQE_ENABLE_LIBXC="$(usex libxc)"
-DQE_ENABLE_MPI="$(usex mpi)"
-DQE_ENABLE_OPENMP="$(usex openmp)"
-DQE_ENABLE_HDF5="$(usex hdf5)"
-DQE_ENABLE_ELPA="$(usex elpa)"
-DQE_ENABLE_SCALAPACK="$(usex scalapack)"
)
# cmake -LA | awk '{if(f)print} /-- Cache values/{f=1}'
cmake_src_configure
}
src_install() {
cmake_src_install
dolib.so ${BUILD_DIR}/external/mbd/src/libmbd.so
dolib.so ${BUILD_DIR}/QEHeat/libqe_qeheat.so
}
pkg_postinst () {
if ! has_version sci-libs/pslibrary;
then
elog
elog "If pseudo-potentials are needed"
elog "you can merge =sci-libs/pslibrary-9999"
elog
fi
}
# Copyright 1999-2020 Gentoo Authors
# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=7
......@@ -54,6 +54,7 @@ src_install() {
cmake_src_install
dolib.so ${BUILD_DIR}/external/mbd/src/libmbd.so
dolib.so ${BUILD_DIR}/QEHeat/libqe_qeheat.so
dolib.so ${BUILD_DIR}/KCW/PP/libqe_kcwpp.so
}
pkg_postinst () {
......
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