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authorChristoph Junghans <junghans@gentoo.org>2021-09-19 09:20:27 -0600
committerChristoph Junghans <junghans@gentoo.org>2021-09-19 09:20:43 -0600
commitf4e8fd6d1119e8731d7638559720c983f2397e33 (patch)
tree4d8383cc73af7fd026ed87743978cc389bb95fdc /sci-chemistry
parentsci-chemistry/votca-csg: version bump (diff)
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sci-chemistry/votca-xtp: version bump
Package-Manager: Portage-3.0.20, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/votca-xtp/Manifest1
-rw-r--r--sci-chemistry/votca-xtp/votca-xtp-2021.2.ebuild51
2 files changed, 52 insertions, 0 deletions
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index 0d13f9eb9840..b3ede5769368 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 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
+}