From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-chemistry/moldy/Manifest | 6 +++ sci-chemistry/moldy/files/2.16e-as-needed.patch | 65 +++++++++++++++++++++++ sci-chemistry/moldy/metadata.xml | 8 +++ sci-chemistry/moldy/moldy-2.16e-r2.ebuild | 70 +++++++++++++++++++++++++ 4 files changed, 149 insertions(+) create mode 100644 sci-chemistry/moldy/Manifest create mode 100644 sci-chemistry/moldy/files/2.16e-as-needed.patch create mode 100644 sci-chemistry/moldy/metadata.xml create mode 100644 sci-chemistry/moldy/moldy-2.16e-r2.ebuild (limited to 'sci-chemistry/moldy') diff --git a/sci-chemistry/moldy/Manifest b/sci-chemistry/moldy/Manifest new file mode 100644 index 000000000000..1966e387b8d1 --- /dev/null +++ b/sci-chemistry/moldy/Manifest @@ -0,0 +1,6 @@ +AUX 2.16e-as-needed.patch 3226 SHA256 304343516efed00901c996a8948705047a7fa46a4b5c26243ded0bf73118e98b SHA512 b32461bb052c908106f0f8d74be4eba52daa41ba592a7ba6083edc2a54c4a14003cf33560572e57f2b370ad5ea1f703e388855e8e7fa67ccec40e3015a8f5803 WHIRLPOOL bdef755c8d8dd0e6ccfaa20537b211a44886e8c6db1c704bec0c5457662e320c9a3127c1f5dbc9a7ca4cd1350f27e13787f8c734a41b2e9fc1f6d5df6c52052e +DIST moldy-2.16e.tar.gz 488410 SHA256 51abefc5e7de355022f48084382c30e72738cc1f21cd3d67fde7f047f1822ea8 SHA512 b672f4e5c8843277d1b66eedf5f7ad87be0b4c014e0d6bfda4ef941cd9bfeec68d94a361e28531cc3794ee2e4a6937f15c462c69f9adcfcfe5254c3c677fe877 WHIRLPOOL 390237d87580d2f6e438dfcc01e5f47353f72392090c576785f0143482fced508c4a7cff737c9134ecda0b467565260fdb97dcc45b2b64909641da6f8d031448 +EBUILD moldy-2.16e-r2.ebuild 1811 SHA256 d352c930e7585a67ebbe0862ba477477d018981a97a8041137481341fa6e1628 SHA512 6f6280a30cef11539d27b6efa5326f3ca5b365e179dbc3f3e2b5b237b92e66786f4969ebd7ff1d67b3e3f53f2c52a3bc46ccb5ba45078db17e7d325c4640fff0 WHIRLPOOL afdf9d73d931de6d3e034fd18869ed9c1566e6bf6d6ccb8c34f4335db69704c3cf2056013eefcb0044630aa1636a0e750ed8659228e97cf2af70b42e61a3ce98 +MISC ChangeLog 2462 SHA256 cba96a830b9a475ac248ca7f51c62de46372967f328749eecbe77fff1df0eded SHA512 4e584b34d985666849087406f4ea049a4dba0cdadeb0c82ebc5f2e5545fbe40191eceef923b8a2699e7831e938cdbb20936fe11d54cd3434b7853a2c2b83a8ec WHIRLPOOL eb2786390b446556792de8f948a5bb69ef37e1b44c6314c31fd8de776c37af822fdb505be39cf6bf6fc85004bfb911b8e42cbb635b6af2e70ab2f7b43c5616a2 +MISC ChangeLog-2015 4173 SHA256 c32e66feea954789bdef0e3903bb406af1fc1661ee258d020a9138a63be2fbb6 SHA512 3bdb6d9e787956d2ef14f3cb8296637f08750e8fa28ade69b478c0320e7ee5e206960dc9147a1bf9d42f52b5796569eb948409b492af1ff3d23e310f9fe5785d WHIRLPOOL 639c1d1745433d4a08cb729b92ddb30e0f42c2e70927c8362564ce6812f889ee0e5b798a40f90d0ae76540648c1d324c40cbb7a6a6e4e6b701320ff6288751eb +MISC metadata.xml 265 SHA256 88fc04c2e3102afd870cfa235e90f0a80b4ebbb032780d7501ff6c6b654c96a2 SHA512 470f6c178e88c4e83afa46d5e901a45fc2427a779ae832df7fa2d6e25e9e8b4ce77cd3a8fe191e6242d6df3b673f0de6b4f90f1e147aa8b8dd566f18163cc73a WHIRLPOOL ba08ab5455155b3c0c24ed2ec94129b3538b4be93069560166150ee59c57bb197c7b513c5a934e47c138aaf9bd34a4a3a8b63c815e34e2a5435af8056a09961d diff --git a/sci-chemistry/moldy/files/2.16e-as-needed.patch b/sci-chemistry/moldy/files/2.16e-as-needed.patch new file mode 100644 index 000000000000..67399e08560e --- /dev/null +++ b/sci-chemistry/moldy/files/2.16e-as-needed.patch @@ -0,0 +1,65 @@ +diff --git a/Makefile.in b/Makefile.in +index 0b02f00..ec588a8 100644 +--- a/Makefile.in ++++ b/Makefile.in +@@ -115,25 +115,25 @@ VMSBUILD= compile_moldy.com link_moldy.com defcomm.com\ + + DOSBUILD= Makefile.mak OFILES.RSP SHAKOBJS.RSP Makefile.w32 + +-all: moldy utilities Makefile ++all: moldy utilities + + moldy: $(OFILES) $(EXTRA_OBJ) $(HFILES) +- $(CC) -o moldy $(LDFLAGS) $(OFILES) $(EXTRA_OBJ) $(LIBS) ++ $(CC) $(LDFLAGS) -o moldy $(LDFLAGS) $(OFILES) $(EXTRA_OBJ) $(LIBS) + + moldyext: moldyext.c $(LIBOBJS) $(HFILES) +- $(CC) $(CFLAGS) -o moldyext $(OPT) $(DEFS) $(LDFLAGS1) moldyext.c $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) $(CFLAGS) -o moldyext $(OPT) $(DEFS) $(LDFLAGS1) moldyext.c $(LIBOBJS) $(LIBS) + + manalyze: manalyze.c $(HFILES) +- $(CC) $(CFLAGS) -o manalyze $(OPT) $(DEFS) $(LDFLAGS1) manalyze.c $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) $(CFLAGS) -o manalyze $(OPT) $(DEFS) $(LDFLAGS1) manalyze.c $(LIBS) + + dumpanal: dumpanal.c xdr.o $(HFILES) +- $(CC) $(CFLAGS) -o dumpanal $(OPT) $(DEFS) $(LDFLAGS1) dumpanal.c xdr.o $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) $(CFLAGS) -o dumpanal $(OPT) $(DEFS) $(LDFLAGS1) dumpanal.c xdr.o $(LIBS) + + dumpext: dumpext.c xdr.o utlsup.o matrix.o $(LIBOBJS) $(HFILES) +- $(CC) $(CFLAGS) -o dumpext $(OPT) $(DEFS) $(LDFLAGS1) dumpext.c xdr.o utlsup.o matrix.o $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) $(CFLAGS) -o dumpext $(OPT) $(DEFS) $(LDFLAGS1) dumpext.c xdr.o utlsup.o matrix.o $(LIBOBJS) $(LIBS) + + dumpconv: dumpconv.c xdr.o $(HFILES) +- $(CC) $(CFLAGS) -o dumpconv $(OPT) $(DEFS) $(LDFLAGS1) dumpconv.c xdr.o $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) $(CFLAGS) -o dumpconv $(OPT) $(DEFS) $(LDFLAGS1) dumpconv.c xdr.o $(LIBS) + + #mdtraj: mdtraj.o $(SHAKOBJS) $(LIBOBJS) + # $(CC) -o mdtraj $(LDFLAGS) mdtraj.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) +@@ -142,21 +142,21 @@ mdshak: mdshak.o $(SHAKOBJS) $(LIBOBJS) + $(CC) -o mdshak $(LDFLAGS) mdshak.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + + msd: msd.o $(SHAKOBJS) $(LIBOBJS) +- $(CC) -o msd $(LDFLAGS1) msd.o $(SHAKOBJS) $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) -o msd $(LDFLAGS1) msd.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + + mdvaf: mdvaf.o $(SHAKOBJS) $(LIBOBJS) +- $(CC) -o mdvaf $(LDFLAGS1) mdvaf.o $(SHAKOBJS) $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) -o mdvaf $(LDFLAGS1) mdvaf.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + mdavpos: mdavpos.o $(SHAKOBJS) $(LIBOBJS) +- $(CC) -o mdavpos $(LDFLAGS1) mdavpos.o $(SHAKOBJS) $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) -o mdavpos $(LDFLAGS1) mdavpos.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + + mdbond: mdbond.o $(SHAKOBJS) $(LIBOBJS) +- $(CC) -o mdbond $(LDFLAGS1) mdbond.o $(SHAKOBJS) $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) -o mdbond $(LDFLAGS1) mdbond.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + + bdist: bdist.c $(HFILES) +- $(CC) $(CFLAGS) -o bdist $(OPT) $(DEFS) $(LDFLAGS1) bdist.c $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(CFLAGS) $(LDFLAGS) -o bdist $(OPT) $(DEFS) $(LDFLAGS1) bdist.c $(LIBOBJS) $(LIBS) + + ransub: ransub.o $(SHAKOBJS) $(LIBOBJS) +- $(CC) -o ransub $(LDFLAGS1) ransub.o $(SHAKOBJS) $(LIBOBJS) $(LDFLAGS) $(LIBS) ++ $(CC) $(LDFLAGS) -o ransub $(LDFLAGS1) ransub.o $(SHAKOBJS) $(LIBOBJS) $(LIBS) + + utilities: $(UTILS) $(UTILS2) + diff --git a/sci-chemistry/moldy/metadata.xml b/sci-chemistry/moldy/metadata.xml new file mode 100644 index 000000000000..da36ecbfcd6a --- /dev/null +++ b/sci-chemistry/moldy/metadata.xml @@ -0,0 +1,8 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + diff --git a/sci-chemistry/moldy/moldy-2.16e-r2.ebuild b/sci-chemistry/moldy/moldy-2.16e-r2.ebuild new file mode 100644 index 000000000000..8ba71f621898 --- /dev/null +++ b/sci-chemistry/moldy/moldy-2.16e-r2.ebuild @@ -0,0 +1,70 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=4 + +inherit eutils toolchain-funcs + +DESCRIPTION="Molecular dynamics simulations platform" +HOMEPAGE="http://www.ccp5.ac.uk/moldy/moldy.html" +SRC_URI="ftp://ftp.earth.ox.ac.uk/pub/keith/${P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux ~ppc-macos" +IUSE="doc examples" + +DEPEND="doc? ( virtual/latex-base )" +RDEPEND="" + +S="${WORKDIR}" + +src_prepare() { + epatch "${FILESDIR}"/${PV}-as-needed.patch + sed \ + -e 's:-O2::g' \ + -e 's:-ffast-math::g' \ + -i configure || die +} + +src_configure() { + #Individuals may want to edit the OPT* variables below. + #From the READ.ME: + #You may need to "hand-tune" compiler or optimization options, + #which may be specified by setting the OPT and OPT2 environment + #variables. OPT2 is used to compile only the most performance-critical + #modules and usually will select a very high level of optimization. + #It should be safe to select an optimization which means "treat all + #function arguments as restricted pointers which are not aliased to + #any other object". OPT is used for less preformance-critical modules + #and may be set to a lower level of optimization than OPT2. + + OPT="${CFLAGS}" \ + OPT2="${CFLAGS} ${CFLAGS_OPT}" \ + CC=$(tc-getCC) \ + econf +} + +src_compile() { + emake + # To prevent sandbox violations by metafont + if use doc; then + VARTEXFONTS="${T}"/fonts emake moldy.pdf + fi +} + +src_install() { + dodir /usr/bin + emake prefix="${ED}"/usr install + dodoc BENCHMARK READ.ME RELNOTES + + if use examples; then + rm Makefile.in configure.in config.h.in + insinto /usr/share/${PN}/examples/ + doins *.in *.out control.* || die + fi + if use doc; then + insinto /usr/share/doc/${PF}/pdf + newins moldy.pdf moldy-manual.pdf + fi +} -- cgit v1.2.3