diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/relax/Manifest | 1 | ||||
| -rw-r--r-- | sci-chemistry/relax/relax-4.0.0.ebuild | 71 |
2 files changed, 72 insertions, 0 deletions
diff --git a/sci-chemistry/relax/Manifest b/sci-chemistry/relax/Manifest index 42f7f7f33e2b..8953087ac7ce 100644 --- a/sci-chemistry/relax/Manifest +++ b/sci-chemistry/relax/Manifest @@ -1,2 +1,3 @@ DIST relax-3.3.8.src.tar.bz2 90271667 SHA256 176d4e9f0f1c6cf6e6c93b12070a50ff31e10c8dbe2c05cfc2b253e51425b12d SHA512 ddc9df4a8da4ec563403003ae5bc9ecdf5f3bb7341e2306c405fcf7953ab67cab93e9f64139465b05acfa2c842da1624d941b481ef77c20804cabe7c9df811f9 WHIRLPOOL 1a7f77fc9cd712b7ca459a1943dffde4e154fa2d5e06b77ec42568b012c4319dd43eb0b85cdfd6116b9ba2584e5bd58e1b0d8ea8524d462ab4e18e33d4fa315e DIST relax-3.3.9.src.tar.bz2 93403953 SHA256 5bfa0fc774cfafd30e9f593f6b5f368b6bd79faf0ca2e7ae064a8bd3b6923685 SHA512 0af93497acd91e6e4be0cf07efe09198c1234e70641835668a94714d58ad225d5ef94df3225d4d6809aa456e340c05829520f4aa6215cb83f7315ccca2053461 WHIRLPOOL 4ea5bb6582a020df902b9ac28cf5e025456607ddb50b1a6c1915db421ac6ea415781cb9d361fd34b2240500e7d0b74af131984dddcea6b0548dfb76d8b2be378 +DIST relax-4.0.0.src.tar.bz2 105659752 SHA256 4bd27341196d7bf963b269ef41d89b9ac1e1a21200f7911e7c27900d2c0f16d9 SHA512 28b5ddab2c83f95d7e1a502d05b5d3c93337fece68a1fef95ec8978f61fccf24cb37528cfef27cb20d132033535f4120b23cc76a75f34f52b27df17116351f8e WHIRLPOOL 438859c8970f4f16fa9fdf59f7630e3cb07eb0279971b53fa29f6da081c8b3965db0e3f9000efa47d285e44579641222fd74d04b837e453847a1b4dd72acf479 diff --git a/sci-chemistry/relax/relax-4.0.0.ebuild b/sci-chemistry/relax/relax-4.0.0.ebuild new file mode 100644 index 000000000000..5ffdf922756d --- /dev/null +++ b/sci-chemistry/relax/relax-4.0.0.ebuild @@ -0,0 +1,71 @@ +# Copyright 1999-2015 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Id$ + +EAPI=5 + +PYTHON_COMPAT=( python2_7 ) + +WX_GTK_VER="2.9" + +inherit eutils multiprocessing python-single-r1 scons-utils toolchain-funcs wxwidgets virtualx + +DESCRIPTION="Molecular dynamics by NMR data analysis" +HOMEPAGE="http://www.nmr-relax.com/" +SRC_URI="http://download.gna.org/relax/${P}.src.tar.bz2" + +SLOT="0" +LICENSE="GPL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="test" + +REQUIRED_USE="${PYTHON_REQUIRED_USE}" + +RDEPEND=" + ${PYTHON_DEPS} + dev-python/Numdifftools[${PYTHON_USEDEP}] + dev-python/matplotlib[${PYTHON_USEDEP}] + dev-python/numpy[${PYTHON_USEDEP}] + dev-python/wxpython:${WX_GTK_VER}[${PYTHON_USEDEP}] + sci-chemistry/molmol + sci-chemistry/pymol[${PYTHON_USEDEP}] + sci-chemistry/vmd + >=sci-libs/bmrblib-1.0.3[${PYTHON_USEDEP}] + >=sci-libs/minfx-1.0.11[${PYTHON_USEDEP}] + sci-libs/scipy[${PYTHON_USEDEP}] + sci-visualization/grace + sci-visualization/opendx + x11-libs/wxGTK:${WX_GTK_VER}[X]" +DEPEND="${RDEPEND} + media-gfx/pngcrush + test? ( ${RDEPEND} ) + " + +pkg_setup() { + python-single-r1_pkg_setup +} + +src_prepare() { + rm -rf minfx bmrblib extern/numdifftools || die + tc-export CC +} + +src_compile() { + escons +} + +src_test() { + VIRTUALX_COMMAND="${EPYTHON} ./${PN}.py -x --traceback" + virtualmake +} + +src_install() { + dodoc README docs/{CHANGES,COMMITTERS,JOBS,relax.pdf} + + python_moduleinto ${PN} + python_domodule * + + rm ${PN} README || die + + make_wrapper ${PN}-nmr "${EPYTHON} $(python_get_sitedir)/${PN}/${PN}.py $@" +} |