diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/relax/ChangeLog | 8 | ||||
| -rw-r--r-- | sci-chemistry/relax/files/relax-3.1.0-sample-script.patch | 25 | ||||
| -rw-r--r-- | sci-chemistry/relax/relax-3.1.0.ebuild | 69 |
3 files changed, 101 insertions, 1 deletions
diff --git a/sci-chemistry/relax/ChangeLog b/sci-chemistry/relax/ChangeLog index b20fb1f59e4f..2fd134f6d94d 100644 --- a/sci-chemistry/relax/ChangeLog +++ b/sci-chemistry/relax/ChangeLog @@ -1,6 +1,12 @@ # ChangeLog for sci-chemistry/relax # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/relax/ChangeLog,v 1.10 2013/11/27 11:27:08 jlec Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/relax/ChangeLog,v 1.11 2013/11/29 08:38:42 jlec Exp $ + +*relax-3.1.0 (29 Nov 2013) + + 29 Nov 2013; Justin Lecher <jlec@gentoo.org> +relax-3.1.0.ebuild, + +files/relax-3.1.0-sample-script.patch: + Version BUmp *relax-3.0.2-r2 (27 Nov 2013) diff --git a/sci-chemistry/relax/files/relax-3.1.0-sample-script.patch b/sci-chemistry/relax/files/relax-3.1.0-sample-script.patch new file mode 100644 index 000000000000..c1eefd2cb736 --- /dev/null +++ b/sci-chemistry/relax/files/relax-3.1.0-sample-script.patch @@ -0,0 +1,25 @@ + sample_scripts/relax_disp/R1rho_analysis.py | 4 ++-- + 1 file changed, 2 insertions(+), 2 deletions(-) + +diff --git a/sample_scripts/relax_disp/R1rho_analysis.py b/sample_scripts/relax_disp/R1rho_analysis.py +index 1dcbf68..11d6f97 100644 +--- a/sample_scripts/relax_disp/R1rho_analysis.py ++++ b/sample_scripts/relax_disp/R1rho_analysis.py +@@ -77,7 +77,7 @@ spin.isotope(isotope='15N') + + # The spectral data - spectrum ID, peak list file name, spin-lock field strength (Hz), the spin-lock offset (ppm), the relaxation time (s), spectrometer frequency (Hz), and experimental error (RMSD of the base plane noise for each spectrum). + data = [ +- ['ref_500MHz', 'ref_500MHz.list', , None, 110.0, 0.1, 500e6, 200000.0] ++ ['ref_500MHz', 'ref_500MHz.list', None, 110.0, 0.1, 500e6, 200000.0] + ['nu_1000.0_500MHz', 'nu_1000.0_500MHz.list', 1000.0, 110.0, 0.1, 500e6, 200000.0] + ['nu_1500.0_500MHz', 'nu_1500.0_500MHz.list', 1500.0, 110.0, 0.1, 500e6, 200000.0] + ['nu_2000.0_500MHz', 'nu_2000.0_500MHz.list', 2000.0, 110.0, 0.1, 500e6, 200000.0] +@@ -89,7 +89,7 @@ data = [ + ['nu_5000.0_500MHz', 'nu_5000.0_500MHz.list', 5000.0, 110.0, 0.1, 500e6, 200000.0] + ['nu_5500.0_500MHz', 'nu_5500.0_500MHz.list', 5500.0, 110.0, 0.1, 500e6, 200000.0] + ['nu_6000.0_500MHz', 'nu_6000.0_500MHz.list', 6000.0, 110.0, 0.1, 500e6, 200000.0] +- ['ref_800MHz', 'ref_800MHz.list', , None, 110.0, 0.1, 800e6, 200000.0] ++ ['ref_800MHz', 'ref_800MHz.list', None, 110.0, 0.1, 800e6, 200000.0] + ['nu_1000.0_800MHz', 'nu_1000.0_800MHz.list', 1000.0, 110.0, 0.1, 800e6, 200000.0] + ['nu_1500.0_800MHz', 'nu_1500.0_800MHz.list', 1500.0, 110.0, 0.1, 800e6, 200000.0] + ['nu_2000.0_800MHz', 'nu_2000.0_800MHz.list', 2000.0, 110.0, 0.1, 800e6, 200000.0] diff --git a/sci-chemistry/relax/relax-3.1.0.ebuild b/sci-chemistry/relax/relax-3.1.0.ebuild new file mode 100644 index 000000000000..f8dde3d0958c --- /dev/null +++ b/sci-chemistry/relax/relax-3.1.0.ebuild @@ -0,0 +1,69 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/relax/relax-3.1.0.ebuild,v 1.1 2013/11/29 08:38:42 jlec Exp $ + +EAPI=5 + +PYTHON_COMPAT=( python2_7 ) + +WX_GTK_VER="2.9" + +inherit eutils 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/${P}.src.tar.bz2" + +SLOT="0" +LICENSE="GPL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="" + +REQUIRED_USE="${PYTHON_REQUIRED_USE}" + +RDEPEND=" + ${PYTHON_DEPS} + dev-python/numpy[${PYTHON_USEDEP}] + dev-python/wxpython:${WX_GTK_VER}[${PYTHON_USEDEP}] + sci-chemistry/molmol + sci-chemistry/pymol[${PYTHON_USEDEP}] + sci-chemistry/vmd + >=sci-libs/bmrblib-1.0.1_pre198[${PYTHON_USEDEP}] + >=sci-libs/minfx-1.0.4_pre98[${PYTHON_USEDEP}] + sci-libs/scipy[${PYTHON_USEDEP}] + sci-visualization/grace + sci-visualization/opendx + x11-libs/wxGTK:${WX_GTK_VER}[X]" +DEPEND="${RDEPEND}" + +pkg_setup() { + python-single-r1_pkg_setup +} + +src_prepare() { + rm -rf minfx bmrblib || die + epatch \ + "${FILESDIR}"/${PN}-3.0.1-gentoo.patch \ + "${FILESDIR}"/${P}-sample-script.patch + tc-export CC +} + +src_compile() { + escons +} + +src_test() { + VIRTUALX_COMMAND="${EPYTHON}" + virtualmake ./${PN}.py -x || die +} + +src_install() { + dodoc README docs/{CHANGES,COMMITTERS,JOBS,relax.pdf,prompt_screenshot.txt} + + python_moduleinto ${PN} + python_domodule * + + rm ${PN} README || die + + make_wrapper ${PN}-nmr "${EPYTHON} $(python_get_sitedir)/${PN}/${PN}.py $@" +} |