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authorAlexey Shvetsov <alexxy@gentoo.org>2020-07-01 01:29:39 +0300
committerAlexey Shvetsov <alexxy@gentoo.org>2020-07-01 01:43:36 +0300
commit35c53b263ca449cfa6602fc548d89f839eaae5ee (patch)
treed8e3bead1737784e46f42da5e0ba2217f5140648 /sci-chemistry/propka/propka-3.2.0.ebuild
parentmedia-libs/mesa: Version bump to 20.1.2 (diff)
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sci-chemistry/propka: Version bump
Package-Manager: Portage-2.3.103, Repoman-2.3.23 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Diffstat (limited to 'sci-chemistry/propka/propka-3.2.0.ebuild')
-rw-r--r--sci-chemistry/propka/propka-3.2.0.ebuild40
1 files changed, 40 insertions, 0 deletions
diff --git a/sci-chemistry/propka/propka-3.2.0.ebuild b/sci-chemistry/propka/propka-3.2.0.ebuild
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+++ b/sci-chemistry/propka/propka-3.2.0.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+PYTHON_COMPAT=( python3_{7,8} )
+
+inherit distutils-r1
+
+DESCRIPTION="pKa-value prediction of ionizable groups in protein and protein-ligand complexes"
+HOMEPAGE="https://github.com/jensengroup/propka"
+SRC_URI="mirror://pypi/${PN:0:1}/${PN}/${P}.tar.gz"
+
+SLOT="0"
+LICENSE="LGPL-2.1"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="test"
+
+RESTRICT="!test? ( test )"
+
+RDEPEND="dev-python/numpy[${PYTHON_USEDEP}]"
+BDEPEND="test? (
+ ${RDEPEND}
+ dev-python/pandas[${PYTHON_USEDEP}]
+)"
+
+python_prepare_all() {
+ sed -e "/exclude/s:scripts:\', \'Tests:g" \
+ -i setup.py || die
+ distutils-r1_python_prepare_all
+}
+
+python_test() {
+ cd Tests || die
+ ${PYTHON} runtest.py || die
+}
+
+python_install_all() {
+ distutils-r1_python_install_all
+}