reinit the tree, so we can have metadata

3 files changed, 106 insertions, 0 deletions

diff --git a/sci-chemistry/relax/Manifest b/sci-chemistry/relax/Manifest
new file mode 100644
index 000000000000..1f814f2bbae5
--- /dev/null
+++ b/sci-chemistry/relax/Manifest
@@ -0,0 +1,5 @@
+DIST relax-4.0.0.src.tar.bz2 105659752 SHA256 4bd27341196d7bf963b269ef41d89b9ac1e1a21200f7911e7c27900d2c0f16d9 SHA512 28b5ddab2c83f95d7e1a502d05b5d3c93337fece68a1fef95ec8978f61fccf24cb37528cfef27cb20d132033535f4120b23cc76a75f34f52b27df17116351f8e WHIRLPOOL 438859c8970f4f16fa9fdf59f7630e3cb07eb0279971b53fa29f6da081c8b3965db0e3f9000efa47d285e44579641222fd74d04b837e453847a1b4dd72acf479
+EBUILD relax-4.0.0-r1.ebuild 1567 SHA256 6987d7acbafc202ec42d7633982589d1aaa2c66d4e5bf7e2586f3ddec72e714c SHA512 4b334b6c1c64a8495d716e4d9032f79c24201e07b87a8a555412677c70e5794456c662364c9b3d839b65248cf8f31f091540575f6ba5a72518964e9078a3ab32 WHIRLPOOL d8b527988dde4978933861e7553054c723193c9b83212088141d9a7872d20913d2e2caebc649ee2bcb9b3e2a9b94e301d60d98e4946459b62330adbc6621e43b
+MISC ChangeLog 3538 SHA256 bb2b7ec4fd34c23d1f7b62b4c92366193c74f884a0466c2932df786e9ac2d11f SHA512 3b7572ca6194977e2a28791aa730c153262b26d4a96a8a78b772dcca302a2e450c0e69a6666973d96c592cf38bddbddb18d0e76bb3c373ad7ff4d59d7161229a WHIRLPOOL 524cbf1e96befab2491753eb29336922baaba9bf63b3134dd652e2c6d90b994c31c2543e25d5a5a01c468be4620b8f4b5fc9f3c11df4603f7f69e1120681b6af
+MISC ChangeLog-2015 5910 SHA256 ca1e61f25d122fcfab4dcce6a54eab30fa2478303cd3731084fccc4dd9ec5bef SHA512 451b1db88327f0cbf9d8f94e37bd85c4e322165896ced5ce6897547a5600462c0fd01353f55376fc16cebede70379e6084672faf14c54aba24793a19d9066301 WHIRLPOOL 94148badb0db4e84134b38a184b075122fcfc8e6a0c3ee1771f84d6dd0fb2253553b4b31cb27c0cadf10a3ec2b173b4ac8496933033f855608ee0cfd336fed28
+MISC metadata.xml 1352 SHA256 930b174d7d5effaac775b58fc5784d05174ea87bb7a511121d272142290474fd SHA512 eec9d6ca6355a21224554e166ea618a25c1c80fdfe65b66d64437a8824f412d98c29a9f1fa8492175843ed635c78e541841af52a3620c856e73c5d30cce113f5 WHIRLPOOL cc5ff0846acdb5311958d9d79d5e746f09fdb19e1c62785df7e048dd908a749bd49ccbb9a09ec37761e7d685206992de8c6bcf101c0a579430ee8c6ed0b64232
diff --git a/sci-chemistry/relax/metadata.xml b/sci-chemistry/relax/metadata.xml
new file mode 100644
index 000000000000..b9c92032837c
--- /dev/null
+++ b/sci-chemistry/relax/metadata.xml
@@ -0,0 +1,30 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <maintainer type="project">
+    <email>sci-chemistry@gentoo.org</email>
+    <name>Gentoo Chemistry Project</name>
+  </maintainer>
+  <longdescription>
+The program relax is a software package designed for the study of molecular 
+dynamics through the analysis of experimental NMR data. Organic molecules, 
+proteins, RNA, DNA, sugars, and other biomolecules are all supported. It 
+was originally written for the model-free analysis of protein dynamics, 
+though its scope has been significantly expanded.
+
+relax is a community driven project created by NMR spectroscopists for 
+NMR spectroscopists. It supports a diverse range of analyses:
+
+Model-free analysis - the Lipari and Szabo model-free analysis of NMR 
+	relaxation data.
+R1 and R2 - the exponential curve fitting for the calculation of the 
+	Rx NMR relaxation rates.
+NOE - the calculation of the steady-state NOE NMR relaxation data.
+Consistency testing of multiple field NMR relaxation data.
+RSDM - Reduced Spectral Density Mapping.
+Frame order and N-state model - study of domain motions via the N-state 
+	model and frame order dynamics theories using anisotropic 
+	NMR parameters such as RDCs and PCSs.
+Stereochemistry investigations.
+</longdescription>
+</pkgmetadata>
diff --git a/sci-chemistry/relax/relax-4.0.0-r1.ebuild b/sci-chemistry/relax/relax-4.0.0-r1.ebuild
new file mode 100644
index 000000000000..c08c298b59f4
--- /dev/null
+++ b/sci-chemistry/relax/relax-4.0.0-r1.ebuild
@@ -0,0 +1,71 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_7 )
+
+WX_GTK_VER="3.0"
+
+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? ( ${RDEPEND} )
+	"
+
+pkg_setup() {
+	python-single-r1_pkg_setup
+}
+
+src_prepare() {
+	rm -rf minfx bmrblib extern/numdifftools || die
+	tc-export CC
+	need-wxwidgets unicode
+}
+
+src_compile() {
+	escons
+}
+
+src_test() {
+	VIRTUALX_COMMAND="${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 $@"
+}