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

["Pacho Ramos" <pacho@gentoo.org>]

commit:     ea0092118654e1e058a6d2b7f35687885e176ec8
Author:     Pacho Ramos <pacho <AT> gentoo <DOT> org>
AuthorDate: Mon Jun 19 13:48:34 2023 +0000
Commit:     Pacho Ramos <pacho <AT> gentoo <DOT> org>
CommitDate: Mon Jun 19 14:00:19 2023 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=ea009211

sci-chemistry/GromacsWrapper: add 0.8.4

Signed-off-by: Pacho Ramos <pacho <AT> gentoo.org>

 .../GromacsWrapper/GromacsWrapper-0.8.4.ebuild     | 40 ++++++++++++++++++++++
 sci-chemistry/GromacsWrapper/Manifest              |  1 +
 2 files changed, 41 insertions(+)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild
new file mode 100644
index 000000000000..e5c508fd6ca1
--- /dev/null
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{9..11} )
+DISTUTILS_USE_PEP517=setuptools
+
+if [[ ${PV} = *9999* ]]; then
+	scm_eclass=git-r3
+	EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git"
+	EGIT_BRANCH="develop"
+	SRC_URI=""
+else
+	scm_eclass=vcs-snapshot
+	SRC_URI="https://github.com/Becksteinlab/${PN}/archive/release-${PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86"
+fi
+
+inherit distutils-r1 ${scm_eclass}
+
+DESCRIPTION="Python framework for Gromacs"
+HOMEPAGE="https://gromacswrapper.readthedocs.io"
+
+LICENSE="GPL-3 LGPL-3"
+SLOT="0"
+IUSE=""
+
+RDEPEND="
+	dev-python/six[${PYTHON_USEDEP}]
+	dev-python/numpy[${PYTHON_USEDEP}]
+	dev-python/matplotlib[${PYTHON_USEDEP}]
+	sci-libs/numkit[${PYTHON_USEDEP}]
+"
+BDEPEND="
+	${RDEPEND}
+	test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
+"
+
+distutils_enable_tests pytest

diff --git a/sci-chemistry/GromacsWrapper/Manifest b/sci-chemistry/GromacsWrapper/Manifest
index 38f5f6269fbc..413b6307fb54 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1 +1,2 @@
 DIST GromacsWrapper-0.8.2.tar.gz 1954926 BLAKE2B c05995667f925a7519e07e59519e985693effa2fd511d228d236bff978d05430d422003e1360f9fda26564e40bb69183ae8e9b7334e0427c2b177f019df38a6a SHA512 b8a3e7da43eaabaf0fe12f4c06ff80f018847f9386c16eb66c96b3840c66b79d02ee47e675c08ed81df0ef495261c3b557d64c62caac0e484f661ef6b3a5be73
+DIST GromacsWrapper-0.8.4.tar.gz 1955167 BLAKE2B 59f0301263eefaa4d7c139b34a48172c218a76f0f9488477d6203d9cd732098468dae5a73ff46aa74eb2b4433268c77bc265e506129e4c14a357042453d5f97f SHA512 822edc33c77ca4dbfbc1e4172686744345ed3c0d2305f4b19abab15576a1433bbb3b23b96f637398ad4f72cd5414d96ee531ab4a329d3acb462d90b95437a6a5