gentoo resync : 25.09.2021

5 files changed, 143 insertions, 0 deletions

diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 3081663b0b39..efa4ea389a2a 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest
index 64dee625e8f5..9f887c957af1 100644
--- a/sci-chemistry/votca-csg/Manifest
+++ b/sci-chemistry/votca-csg/Manifest
@@ -1,16 +1,19 @@
 DIST votca-csg-1.5.1.tar.gz 708319 BLAKE2B 2ea75cf08dc3005bd08ebe85113d95743fe85bae4b7ac3c2e2d9b64be64a7103ecf30b9edf45cffa86b7588d5c57a0256aef02f4590fa6031cb63881480bd0fd SHA512 3559452182c325d5df72918ec6e12122c8214df9733d779c123ff199597fe47fc493fd75adf1f5dbc6b55016373863378ba3cc69fb6b61bc1531c6e591d8131c
 DIST votca-csg-1.6.4.tar.gz 537966 BLAKE2B c9ccc3aa28bdc4a2a2c080104b70602d8cf4be19a71e7d0b4a1c03d11f54b645984103d1662823a9308a4e4c4baedef731de06ff314b168f89e7326c0d3c8ee9 SHA512 4cdbf6c0a593720675f48f574ff9a93d038a48037543c1e09a4559d3eb262a2d8bf83d5f5dab85b4820a541e0c57f7cca78315d5b3382763e8acd8cc0fcb65ac
 DIST votca-csg-2021.1.tar.gz 4300862 BLAKE2B 4ef287a8b0e14e97bcbc293bebdc3a0c45a08bd0033044ef8aa1ac18bac04928010ab3f5edfb656f1d062926f4572a1f3b0e55b3b3b635fdc388e5b850ec3bba SHA512 e1abdd34a3d88aea253cc10e7832a18d2cffc44286e4591c5a1239bf34e68d6c40054d3eb907a902e5ab6af5a9dea4ec266ff5ce59073b500413f4e122885e94
+DIST votca-csg-2021.2.tar.gz 4300675 BLAKE2B 8db666e77bc7d6d8da34fed97b0466e5296019aa703f324d46531992c0af544c31b2e3e4595883791cef7acd6d2d52eff8edc7eeedecaae0eb9e0cbf334748ab SHA512 5808edd96199cad6e5fc803a0e489f3d2f376da3d64f565536cc37561a0fcd22960563af7d3f86522bcc7336c8d6f7c7f6501b36feb960aae5168904156bfbf6
 DIST votca-csg-2021.tar.gz 4300573 BLAKE2B ba589c97f22888b8a1a12c71314133c08c89e44c201bafa6e5f1d74dfe90c87dd84a5d1c2883b26402858b6aa990d37add57bdfb9db6836a7c287f0685a40a59 SHA512 8eacf4045ddc13d33e853cd35a67d03dfb63da60c3e879ea4f16e63f27a92aa13cbf4e367d9258778c9c09462443e4bb2b937c247c6246377ceeecf56bc6fc12
 DIST votca-csg-manual-1.5.1.pdf 1263719 BLAKE2B 29e2ce27215787a1121e45ec1e88ce7c61ba81709a2519aa0959eede505498b9aaf4f38666bb1a4f97837c98b862e7ed02405da07294a7ec76cc80390fe72e0d SHA512 7d9fb4c635383e1b9c9547691f8729e19f273fcafc4dab2a6b438b3ce98ea05bd31887d09bc4edc86ceb0b04d71a4371aed7aadc3ba6864f7be2ef3328ede642
 DIST votca-csg-manual-1.6.4.pdf 1242124 BLAKE2B 003a255d2869c8185f9e03038f646a80b682be3daceb18757c791f5d52101379402aee20c5dcb65ef8ce651bd6f6590ad5249e835e53ce92e04eb33214017a9e SHA512 36956acd24a21cb0a1dd26d6640b41b7473132948327c05856191b4f9531b4d1d5f98be68a9d1a847935d47633d483e87c2300634233a6e617a010c1fb563690
 DIST votca-csg-tutorials-1.5.1.tar.gz 5949467 BLAKE2B c6de6084fbb1d2c4ac2ce75d01a1153eabc63386063de800ff2dc6b483b0568191e7f06ddcb8be46123224ccfd3a97f5fb4e7cd603c0ee99a8636d7143f6c701 SHA512 f2e709ae31d914fe12a4ce37b5019deb878b15ade14972f2a8204bec8970ba2c8946b71b94a5bfd6f7569e41173bfbc75275ea09cbee4358ad1de0e84751049c
 DIST votca-csg-tutorials-1.6.4.tar.gz 5944389 BLAKE2B 66f1d4947bb28ec602250226ad2c08cc02278a90776acbcadca2df3078361435fb2353ee0fa299d0d19697d36682f20aab709d45539d5ac7e7070942601ebc3f SHA512 7e40037f2e70c861fd7f5c63806c17ad56672a340a8795fa745414940c55f593bef32b9f6b9050400131ed9e66aa927149e9d324a1c264364d8504baf1921e28
 DIST votca-csg-tutorials-2021.1.tar.gz 5941978 BLAKE2B 5e6c5cfc3860e287d93cf8d59862a75e3afe7ac1610e696427e99302a99c86d12ce12f7a23281f36c8859e48a25be138466b9316f4c0667d5bf784f33c27e6df SHA512 8370ac9e2e859153f9a54b2e02cd18692fd06810dafb50a6bf3d81eca5211847e1b75d9832df80b1436ae0f9dcab455aa0bfb4c8122165c584cabd14203408ba
+DIST votca-csg-tutorials-2021.2.tar.gz 5942042 BLAKE2B a03627406a3b56ebf978dc82629e1f0950bfbb121a0f6c7fd60341986efe4892ba8bf1e6b526e6df2df5fb81351177ad97816568521b9dc6a91e72d6853c1e62 SHA512 3ddeb3e57353e6d4e59163ee1303b39d4e3b623309875f280bf8c02dde76d0615b32a27ea960a301b61b81034a538df87dfe97a53dfdd0c81f52629eadd64f1f
 DIST votca-csg-tutorials-2021.tar.gz 5942031 BLAKE2B 60ef492c98bf07b5169c6f1be2298b6dac76003ef9981064463de9fdae649c215d469424e253d06b63637bb3eee9383c587a98322ab987995f8b4861bb0002e1 SHA512 844706407cb91d507c6b0433e23f4b27756dd4c882f6cef79d51f2b2acae6cd0114ccd91d626d090d0f61c58a57cc3c1eda0a0d10d6f4bfa522eda7ee8de21b3
 EBUILD votca-csg-1.5.1.ebuild 2522 BLAKE2B 0fe2b373307c76ebab320169b5ae837c463a734b029af1a328a87c2428b19484f138c75e7bb1e4ad91d0c099aa24c97c411c2f00308ebad051a81d0275e797be SHA512 2c6018212ae244e7387a2f63e186e970dd18825d77994f862c283131796ac93c6bb25a5233a41e306d8090ee75c82759025b74c3d1e0a0211adf67e0b3964449
 EBUILD votca-csg-1.6.4.ebuild 2290 BLAKE2B 1fa3398fce620103e69529a1b36f1b21fac4ff633ed602f218a61f8c41471376842c7e51e428bf6da165f225be8c54a6c76107fee7fd691c3cbf2a7fdcfcb6c8 SHA512 b794120a45fc6616873b31989e3d7df64c545673305ef714c189dce6f2725ab2f93e2e5625f38bf34fe6711583088e947ef3407e902ec0be5b5babac72316458
 EBUILD votca-csg-2021.1.ebuild 2097 BLAKE2B 3ff69560e5ed700f6c0cf3f15442d7ce277af2acab62e552fd921ca51f35348cd77ed25e89afa2208fdb6e0c8c4ac4771ada07fdb1fd85ba1bcb5d2d1dc647fd SHA512 5b52a2a2bb86cf0024fc64b60b3bd51fedb7f5d8dc4e2cfcb3e1e20dbd661469be79ec486c516c8c40b98d13e232ef5f3f7701e2c062ca3171beeebe047647ea
+EBUILD votca-csg-2021.2.ebuild 2097 BLAKE2B 3ff69560e5ed700f6c0cf3f15442d7ce277af2acab62e552fd921ca51f35348cd77ed25e89afa2208fdb6e0c8c4ac4771ada07fdb1fd85ba1bcb5d2d1dc647fd SHA512 5b52a2a2bb86cf0024fc64b60b3bd51fedb7f5d8dc4e2cfcb3e1e20dbd661469be79ec486c516c8c40b98d13e232ef5f3f7701e2c062ca3171beeebe047647ea
 EBUILD votca-csg-2021.ebuild 2033 BLAKE2B 77fc10474aff5882c3d99133175f67ee51704dd1a32e101a42afb5e4417f3c478b4311f9ed619d62c1eab13328b130cfb1e500ff1e890c518adc0b1fcf167c6c SHA512 de1e8c1d9cb22e75ebc8dc7c043aafb04dce6eaf3d7173f1e745a6578b7236e9f71ce3b75fa5698333eca7c5c74a41337eba3fb4cd5c037e8bf3172bf78296eb
 EBUILD votca-csg-9999.ebuild 2072 BLAKE2B 1b13ee8b2bd47a7bd17fbddf1cc46f3ac38a21ba4c2d6d5a453ef3c55e2894b31c20c0f32d2b335b76d76ca56df6838b2ed6a616ee96e9dcb6fb7981f2f10346 SHA512 561f20660a4db6bca57c3bcf10c69aab2834b0a054c2ce95245a52536a1064c1481840001594cf2bcc4c060e3c407078d9d0b67497bd861d3f0a1df6b0ba3678
 MISC metadata.xml 677 BLAKE2B 4d577f0229184293e80dca331cba9f8d234a73eb73b6eac92d7e87e2aefe90de69be1323d3e401cfedb0aa6f18ab77b7ae6f3f4c8c1aca836d7ac8a57184eb32 SHA512 f7999c1c10630ae72535609f9be857e7efbe89f0cc99f55268c66271625777e64c0a552317c49cde3ef5652be68c7e91630b8cd038b255b71a1566fac75b91e7
diff --git a/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild b/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild
new file mode 100644
index 000000000000..eb83c3f2c7a6
--- /dev/null
+++ b/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild
@@ -0,0 +1,87 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+if [[ ${PV} == *9999 ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+else
+	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
+		examples? (	https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	S="${WORKDIR}/${P#votca-}"
+fi
+
+DESCRIPTION="Votca coarse-graining engine"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="examples extras +gromacs hdf5 test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	app-shells/bash:*
+	>=dev-cpp/eigen-3.3
+	dev-lang/perl
+	~sci-libs/votca-tools-${PV}
+	gromacs? ( sci-chemistry/gromacs:= )
+	hdf5? ( sci-libs/hdf5 )
+"
+DEPEND="${RDEPEND}"
+BDEPEND="
+	>=app-text/txt2tags-2.5
+	virtual/pkgconfig
+"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+src_unpack() {
+	if [[ ${PV} == *9999 ]]; then
+		git-r3_src_unpack
+		if use examples; then
+			EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
+			EGIT_BRANCH="master"
+			EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials" \
+				git-r3_src_unpack
+		fi
+	else
+		default
+	fi
+}
+
+src_configure() {
+	local mycmakeargs=(
+		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
+		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex !hdf5)
+		-DBUILD_CSGAPPS=$(usex extras)
+		-DENABLE_TESTING=$(usex test)
+	)
+	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 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-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index 4bf64e6d4fb6..b56afadc3d96 100644
--- a/sci-chemistry/votca-xtp/Manifest
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -1,8 +1,10 @@
 DIST votca-xtp-1.6.4.tar.gz 1405299 BLAKE2B 9d4e9d3f87e0c6be886df77bf52f9d8c0b4010fb1d77621a51b739986f3f5d70c85637c0d7b4d6a8a06d7dfc7e70ff5491bdc833a1b9da6fe1e8a9742a82d220 SHA512 f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af
 DIST votca-xtp-2021.1.tar.gz 2192322 BLAKE2B 8b15f17e1287249ff383fc2b66b5d37c7f78bac071ea6cc2f902811ab56cded26db764cd204371d5bebca55dfce73d840d680a4c62bc458a6cf55955d783a666 SHA512 ad0190f3e9235aec9c6db4ea16de7cd0daad96ff9836821672b46dcf098ed3bc1cdbb98ccf4b495dab172d1c1a971580eef8dbf341a2067964f684871ca6277f
+DIST votca-xtp-2021.2.tar.gz 2192074 BLAKE2B 75b835501d70d1f90010bffce7cdaf3718629c8ec07d0cc10b11e6422c64f37ae32ba30c5b3006cd04863bba1986de1214fe7dbe7a6a12d76c21b4fe3e3b075b SHA512 d79e2e8973ad35a47ac0b1872cc6906aaec3881f4c8dc5ef4d9001b661212592bc309b1a82982db9c4d2827ba7749cd0bbc3134e29798c0bfaf794dee04a7cb6
 DIST votca-xtp-2021.tar.gz 2192166 BLAKE2B bcacdfe92b8c9fbbe2fe949d7096c09928ef7ece3cc4e40adbf58f2894036588762f9905bce1a1595bea99d1dfb8bcd99f395bed2ce7b94eeaf51b1c33719558 SHA512 1444fd0a64a684fd2b1327a9c3af067ea812190fa95cab5f3bfcc7aae932cc7469d07fc219871ca594496fbfe74e277d3b6ccfbd7d5c24c162623515ee2fef0b
 EBUILD votca-xtp-1.6.4.ebuild 916 BLAKE2B 3f322407b39ca300186e1e283a6a85749b79518cbd7355577992fc4eeb7931c419e018a384a29d1e84becc5a7c94f7905c96d26cf6a750a9b0124ea35a40bd7a SHA512 65a479d3292c7296cbfb6543fe47e54f2824705dcbc2b2e75f6f2f4fda9f827ce15904aacff59c927061547a45c940eebef4f4fa3e3bcb226f401a6817dd74fc
 EBUILD votca-xtp-2021.1.ebuild 1072 BLAKE2B fd96c0a844636d52b3d4f10fc3cd4ad04061f6e015d1e8b087bcd50157e4d8a2586d7a4948b39987628d6efd9fc0c373d8bb77344bc62c3651d7b08704bc59fc SHA512 a1e95165d8c55351762d5a1cf70316862de2e30b765df1aaf8d904aa0cc0bf8d9e1f75aba3c88a4c7b273fee29d6a1bc89d710bb3fe298da5ee92b4f427a4f4a
+EBUILD votca-xtp-2021.2.ebuild 1072 BLAKE2B fd96c0a844636d52b3d4f10fc3cd4ad04061f6e015d1e8b087bcd50157e4d8a2586d7a4948b39987628d6efd9fc0c373d8bb77344bc62c3651d7b08704bc59fc SHA512 a1e95165d8c55351762d5a1cf70316862de2e30b765df1aaf8d904aa0cc0bf8d9e1f75aba3c88a4c7b273fee29d6a1bc89d710bb3fe298da5ee92b4f427a4f4a
 EBUILD votca-xtp-2021.ebuild 943 BLAKE2B a0596dab1f69c3c8e9afb3699b44ab0e49cd4e8f5ef6a397eed39ed051e13f0b457ca0b0e225329dcf73bc58799d4e3fc217805784f936d9e1ee09c3586bd998 SHA512 9c4688a19b3a4ef75c79a0500f253aaa1a99d38ed4e56948e4743ea03e734e613be845b56d084c67d783a8e76cd4ebc2888b94bfe3c6e67a9799bc22af6ff19b
 EBUILD votca-xtp-9999.ebuild 1092 BLAKE2B 4cc16fc9d7abf33f18b3120f9b756b1ada45dddfcb0686a28f0d522feb989ad39f54fb00249e7b388bdc4a063da89486cfd2827cfb7d3eddb0303f232fc3af91 SHA512 967feec2008dc88c8a15d825876d3d83058792843d2a7b7a67f702f7ea097a32c99397909c65eea1b0e27d5eb76cf156749ae1f68630cca8af2270f47928485d
 MISC metadata.xml 454 BLAKE2B 649578a46b3cbea28539fb2f2716518819f2740155433d1af07d3ee3163ccd3c2db2c69b75de829db3c46e3e2ef500892abae16b2b920b8ca5ac68e205c93cd8 SHA512 427fc4f2f5c0e265af0f6cbd7341860e3c8c62afcfacd0edf2ec53e9eb2228dfb3ada0f9f273127a0805f8fb87cbae4e14daefbc068d6afe655c917cb6c74df4
diff --git a/sci-chemistry/votca-xtp/votca-xtp-2021.2.ebuild b/sci-chemistry/votca-xtp/votca-xtp-2021.2.ebuild
new file mode 100644
index 000000000000..4d4db8635e4d
--- /dev/null
+++ b/sci-chemistry/votca-xtp/votca-xtp-2021.2.ebuild
@@ -0,0 +1,51 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+if [[ ${PV} == *9999 ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+else
+	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	S="${WORKDIR}/${P#votca-}"
+fi
+
+DESCRIPTION="Votca excitation and charge properties module"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	>=dev-cpp/eigen-3.3
+	~sci-chemistry/votca-csg-${PV}
+	sci-libs/hdf5[cxx]
+	sci-libs/libxc
+	sci-libs/libint:2
+	~sci-libs/votca-tools-${PV}
+"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+src_configure() {
+	local mycmakeargs=(
+		-DENABLE_TESTING=$(usex test)
+	)
+	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
+}