[gentoo-commits] repo/gentoo:master commit in: sci-chemistry/votca-xtp/

["Christoph Junghans" <junghans@gentoo.org>]

commit:     f4e8fd6d1119e8731d7638559720c983f2397e33
Author:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
AuthorDate: Sun Sep 19 15:20:27 2021 +0000
Commit:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
CommitDate: Sun Sep 19 15:20:43 2021 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=f4e8fd6d

sci-chemistry/votca-xtp: version bump

Package-Manager: Portage-3.0.20, Repoman-3.0.3
Signed-off-by: Christoph Junghans <junghans <AT> gentoo.org>

 sci-chemistry/votca-xtp/Manifest                |  1 +
 sci-chemistry/votca-xtp/votca-xtp-2021.2.ebuild | 51 +++++++++++++++++++++++++
 2 files changed, 52 insertions(+)

diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index 0d13f9eb984..b3ede576936 100644
--- a/sci-chemistry/votca-xtp/Manifest
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -1,3 +1,4 @@
 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

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 00000000000..4d4db8635e4
--- /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
+}