From: | "Alexey Shvetsov (alexxy)" <alexxy@g.o> |
---|---|
To: | gentoo-commits@l.g.o |
Subject: | [gentoo-commits] gentoo-x86 commit in sci-chemistry/ambertools: metadata.xml ChangeLog ambertools-1.5-r1.ebuild |
Date: | Thu, 28 Jul 2011 13:19:16 |
Message-Id: | 20110728131906.D64572004B@flycatcher.gentoo.org |
1 | alexxy 11/07/28 13:19:06 |
2 | |
3 | Added: metadata.xml ChangeLog ambertools-1.5-r1.ebuild |
4 | Log: |
5 | [sci-chemistry/ambertools] Initial import to tree |
6 | |
7 | (Portage version: 2.2.0_alpha47/cvs/Linux x86_64) |
8 | |
9 | Revision Changes Path |
10 | 1.1 sci-chemistry/ambertools/metadata.xml |
11 | |
12 | file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/metadata.xml?rev=1.1&view=markup |
13 | plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/metadata.xml?rev=1.1&content-type=text/plain |
14 | |
15 | Index: metadata.xml |
16 | =================================================================== |
17 | <?xml version="1.0" encoding="UTF-8"?> |
18 | <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
19 | <pkgmetadata> |
20 | <herd>sci-chemistry</herd> |
21 | <maintainer> |
22 | <email>alexxy@g.o</email> |
23 | <name>Alexey Shvetsov</name> |
24 | </maintainer> |
25 | </pkgmetadata> |
26 | |
27 | |
28 | |
29 | |
30 | 1.1 sci-chemistry/ambertools/ChangeLog |
31 | |
32 | file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/ChangeLog?rev=1.1&view=markup |
33 | plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/ChangeLog?rev=1.1&content-type=text/plain |
34 | |
35 | Index: ChangeLog |
36 | =================================================================== |
37 | # ChangeLog for sci-chemistry/ambertools |
38 | # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 |
39 | # $Header: /var/cvsroot/gentoo-x86/sci-chemistry/ambertools/ChangeLog,v 1.1 2011/07/28 13:19:06 alexxy Exp $ |
40 | |
41 | *ambertools-1.5-r1 (28 Jul 2011) |
42 | |
43 | 28 Jul 2011; Alexey Shvetsov <alexxy@g.o> +ambertools-1.5-r1.ebuild, |
44 | +files/ambertools-1.5-gentoo.patch, +metadata.xml: |
45 | Initial import to tree |
46 | |
47 | |
48 | |
49 | |
50 | 1.1 sci-chemistry/ambertools/ambertools-1.5-r1.ebuild |
51 | |
52 | file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/ambertools-1.5-r1.ebuild?rev=1.1&view=markup |
53 | plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/ambertools/ambertools-1.5-r1.ebuild?rev=1.1&content-type=text/plain |
54 | |
55 | Index: ambertools-1.5-r1.ebuild |
56 | =================================================================== |
57 | # Copyright 1999-2011 Gentoo Foundation |
58 | # Distributed under the terms of the GNU General Public License v2 |
59 | # $Header: /var/cvsroot/gentoo-x86/sci-chemistry/ambertools/ambertools-1.5-r1.ebuild,v 1.1 2011/07/28 13:19:06 alexxy Exp $ |
60 | |
61 | EAPI=4 |
62 | |
63 | inherit eutils fortran-2 toolchain-funcs |
64 | |
65 | DESCRIPTION="A suite for carrying out complete molecular mechanics investigations" |
66 | HOMEPAGE="http://ambermd.org/#AmberTools" |
67 | SRC_URI=" |
68 | AmberTools-${PV}.tar.bz2 |
69 | mirror://gentoo/${P}-bugfix_1-10.patch.xz" |
70 | |
71 | LICENSE="GPL-2" |
72 | SLOT="0" |
73 | KEYWORDS="~amd64 ~x86" |
74 | IUSE="mpi openmp X" |
75 | |
76 | RESTRICT="fetch" |
77 | |
78 | RDEPEND=" |
79 | virtual/cblas |
80 | virtual/lapack |
81 | sci-libs/clapack |
82 | sci-libs/arpack |
83 | sci-libs/cifparse-obj |
84 | sci-chemistry/mopac7 |
85 | sci-libs/netcdf |
86 | sci-libs/fftw:2.1 |
87 | sci-chemistry/reduce |
88 | virtual/fortran" |
89 | DEPEND="${RDEPEND} |
90 | dev-util/byacc |
91 | dev-libs/libf2c |
92 | sys-devel/ucpp" |
93 | S="${WORKDIR}/amber11" |
94 | |
95 | pkg_nofetch() { |
96 | einfo "Go to ${HOMEPAGE} and get ${A}" |
97 | einfo "Place it in ${DISTDIR}" |
98 | } |
99 | |
100 | pkg_setup() { |
101 | fortran-2_pkg_setup |
102 | if use openmp; then |
103 | tc-has-openmp || \ |
104 | die "Please select an openmp capable compiler like gcc[openmp]" |
105 | fi |
106 | AMBERHOME="${S}" |
107 | } |
108 | |
109 | src_prepare() { |
110 | epatch \ |
111 | "${WORKDIR}/${P}-bugfix_1-10.patch" \ |
112 | "${FILESDIR}/${P}-gentoo.patch" |
113 | cd AmberTools/src |
114 | rm -r arpack blas lapack fftw-2.1.5 c9x-complex cifparse netcdf pnetcdf reduce ucpp-1.3 || die |
115 | } |
116 | |
117 | src_configure() { |
118 | cd AmberTools/src |
119 | sed -e "s:\\\\\$(LIBDIR)/arpack.a:-larpack:g" \ |
120 | -e "s:\\\\\$(LIBDIR)/lapack.a:$(pkg-config lapack --libs) -lclapack:g" \ |
121 | -e "s:\\\\\$(LIBDIR)/blas.a:$(pkg-config blas cblas --libs):g" \ |
122 | -e "s:\\\\\$(LIBDIR)/libdrfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \ |
123 | -e "s:\\\\\$(LIBDIR)/libdfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \ |
124 | -e "s:CFLAGS=:CFLAGS=${CFLAGS} -DBINTRAJ :g" \ |
125 | -e "s:FFLAGS=:FFLAGS=${FFLAGS} :g" \ |
126 | -e "s:LDFLAGS=$ldflags:LDFLAGS=${LDFLAGS}:g" \ |
127 | -e "s:fc=g77:fc=$(tc-getFC):g" \ |
128 | -e "s:\$netcdflib:$(pkg-config netcdf --libs):g" \ |
129 | -e "s:NETCDF=\$netcdf:NETCDF=netcdf.mod:g" \ |
130 | -e "s:-O3::g" \ |
131 | -i configure || die |
132 | sed -e "s:arsecond_:arscnd_:g" \ |
133 | -i sff/time.c \ |
134 | -i sff/sff.h \ |
135 | -i sff/sff.c || die |
136 | sed -e "s:\$(NAB):\$(NAB) -lrfftw:g" \ |
137 | -i nss/Makefile || die |
138 | |
139 | local myconf |
140 | |
141 | use X || myconf="${myconf} -noX11" |
142 | |
143 | for x in mpi openmp; do |
144 | use ${x} && myconf="${myconf} -${x}" |
145 | done |
146 | |
147 | ./configure \ |
148 | ${myconf} \ |
149 | -nobintraj \ |
150 | -nomdgx \ |
151 | -nopython \ |
152 | -nomtkpp \ |
153 | gnu |
154 | # $(expr match "$(tc-getCC)" '.*\([a-z]cc\)') |
155 | } |
156 | |
157 | src_compile() { |
158 | cd AmberTools/src |
159 | emake || die |
160 | } |
161 | |
162 | src_install() { |
163 | rm -r bin/chemistry bin/MMPBSA_mods |
164 | rm bin/ante-MMPBSA.py bin/extractFrcmod.py |
165 | for x in bin/* |
166 | do dobin ${x} || die |
167 | done |
168 | rm "${ED}/usr/bin/yacc" |
169 | dobin AmberTools/src/antechamber/mopac.sh |
170 | sed -e "s:\$AMBERHOME/bin/mopac:mopac7:g" \ |
171 | -i "${ED}/usr/bin/mopac.sh" || die |
172 | # Make symlinks untill binpath for amber will be fixed |
173 | dodir /usr/share/${PN}/bin |
174 | cd "${ED}/usr/bin" |
175 | for x in * |
176 | do dosym /usr/bin/${x} /usr/share/${PN}/bin/${x} |
177 | done |
178 | cd "${S}" |
179 | # sed -e "s:\$AMBERHOME/dat:\$AMBERHOME/share/ambertools/dat:g" \ |
180 | # -i "${ED}/usr/bin/xleap" \ |
181 | # -i "${ED}/usr/bin/tleap" || die |
182 | dodoc doc/AmberTools.pdf doc/leap_pg.pdf |
183 | dolib.a lib/* |
184 | insinto /usr/include/${PN} |
185 | doins include/* |
186 | insinto /usr/share/${PN} |
187 | doins -r dat |
188 | cd AmberTools |
189 | doins -r benchmarks |
190 | doins -r examples |
191 | doins -r test |
192 | cat >> "${T}"/99ambertools <<- EOF |
193 | AMBERHOME="${EPREFIX}/usr/share/ambertools" |
194 | EOF |
195 | doenvd "${T}"/99ambertools |
196 | } |