gentoo resync : 20.03.2022

4 files changed, 27 insertions, 79 deletions

diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest
index a6f6a9a3159b..6caa622f20e8 100644
--- a/sci-chemistry/votca/Manifest
+++ b/sci-chemistry/votca/Manifest
@@ -1,6 +1,4 @@
 DIST votca-2022.tar.gz 61688862 BLAKE2B a6a8d1c34e2cd992d032730b2669c9ac5489b988fc334f730eaf1a40b275cc2fad8b24f03419510fe9fee7b0ad0bedf43f9b22b44ca1ae0178b16c9b255da53c SHA512 ea5b7405872a2c0c8d6b4b86148a605b5e83207f1953f0b7393dabbb106ac785c50b45462f6271fbfad04c0246704a92199943acc65eb30d7f1a0a6d6ee4ab83
-DIST votca-2022_rc2.tar.gz 61692061 BLAKE2B 9fdf016267ff6657bfbbd51c79c2c38cb7064635d26e80b905eeeb8326ca1780f7a9c711802491f3ec7a216dbd53b86fe08da2c969a6a10db110168a02ac0d0f SHA512 3bfd108df7499c21ad290955672ab042b9a11b7a868f0eb49fdbd94365e35ed7ffc8b8b44c9b7dd74b7504b8fd30cc6bacfed443068f2bb3702e272aad26c961
-EBUILD votca-2022.ebuild 1599 BLAKE2B 4cdcad3c29bdd25202f8940d63ec884c7b5dceb00155efe68eb73004828c40f5e05eee63029a9f5b7dcda3483ebd07ce9234beb78ed8003bb118c27ef055b3e2 SHA512 8544844fb8b91afc60e5beb4d4c5e3405356a7e627ceeed3bab2dd628cb883b03823ae53e862fb193188852afdd26a45341d841f0331b9a0a42308526cdff557
-EBUILD votca-2022_rc2.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
-EBUILD votca-9999.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
+EBUILD votca-2022.ebuild 1870 BLAKE2B 2a2da4de25e4f8e78b01c0e35634ebb3d02e6947da2326a0b13cca2ae1eba7039485f1ea53d63ebdd774ed396dbe0bc627748431c143a61843711771b90f22a4 SHA512 ec0618843098687df15bf63a8ac460957565d08a66fc7ae82bbe844eb7dcdb5ddfef50e4cf81deb3af30f30210c866e62ed93d947951375ecd6e4d22a7f4dfeb
+EBUILD votca-9999.ebuild 1870 BLAKE2B 2a2da4de25e4f8e78b01c0e35634ebb3d02e6947da2326a0b13cca2ae1eba7039485f1ea53d63ebdd774ed396dbe0bc627748431c143a61843711771b90f22a4 SHA512 ec0618843098687df15bf63a8ac460957565d08a66fc7ae82bbe844eb7dcdb5ddfef50e4cf81deb3af30f30210c866e62ed93d947951375ecd6e4d22a7f4dfeb
 MISC metadata.xml 579 BLAKE2B fc22a14bfa99c926b2c5b2071a10b6dd78baab670551c817c4c4f2e5e6a2e13c5fa216fe7a2aa455f15fbf1c8ae488a06b99960830a2d4fb6a82a6a0a277e233 SHA512 89a2c88dc5dc5e06ccd4e1830caa58e0d74f93e1742f4658ed27b6f41be3bd6924da47dc70cd7fcdce9837ceac4012dfeca39e8bf19d0451f044568d00743539
diff --git a/sci-chemistry/votca/votca-2022.ebuild b/sci-chemistry/votca/votca-2022.ebuild
index f59f5347f3de..0962e065f91d 100644
--- a/sci-chemistry/votca/votca-2022.ebuild
+++ b/sci-chemistry/votca/votca-2022.ebuild
@@ -2,8 +2,9 @@
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
+PYTHON_COMPAT=( python3_{8..10} )
 
-inherit bash-completion-r1 cmake
+inherit bash-completion-r1 cmake python-single-r1
 
 if [[ ${PV} == *9999 ]]; then
 	inherit git-r3
@@ -25,19 +26,21 @@ HOMEPAGE="https://www.votca.org/"
 LICENSE="Apache-2.0"
 SLOT="0"
 IUSE="+gromacs test"
+REQUIRED_USE="${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:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	sci-libs/hdf5[cxx]
 	sci-libs/libxc
 	sci-libs/libint:2
@@ -47,6 +50,13 @@ 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)
diff --git a/sci-chemistry/votca/votca-2022_rc2.ebuild b/sci-chemistry/votca/votca-2022_rc2.ebuild
deleted file mode 100644
index 6a1ae090460b..000000000000
--- a/sci-chemistry/votca/votca-2022_rc2.ebuild
+++ /dev/null
@@ -1,70 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-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-${MY_PV}"
-fi
-
-DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="+gromacs test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	!sci-libs/votca-tools
-	!sci-chemistry/votca-csg
-	!sci-chemistry/votca-xtp
-	app-shells/bash:*
-	>=dev-cpp/eigen-3.3
-	dev-libs/boost:=
-	dev-libs/expat
-	sci-libs/fftw:3.0=
-	dev-lang/perl
-	gromacs? ( sci-chemistry/gromacs:= )
-	sci-libs/hdf5[cxx]
-	sci-libs/libxc
-	sci-libs/libint:2
-"
-DEPEND="${RDEPEND}"
-BDEPEND="virtual/pkgconfig"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-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 6a1ae090460b..0962e065f91d 100644
--- a/sci-chemistry/votca/votca-9999.ebuild
+++ b/sci-chemistry/votca/votca-9999.ebuild
@@ -1,9 +1,10 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
+PYTHON_COMPAT=( python3_{8..10} )
 
-inherit bash-completion-r1 cmake
+inherit bash-completion-r1 cmake python-single-r1
 
 if [[ ${PV} == *9999 ]]; then
 	inherit git-r3
@@ -25,19 +26,21 @@ HOMEPAGE="https://www.votca.org/"
 LICENSE="Apache-2.0"
 SLOT="0"
 IUSE="+gromacs test"
+REQUIRED_USE="${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:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	sci-libs/hdf5[cxx]
 	sci-libs/libxc
 	sci-libs/libint:2
@@ -47,6 +50,13 @@ 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)