diff options
Diffstat (limited to 'sci-libs/libghemical')
| -rw-r--r-- | sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch | 24 | ||||
| -rw-r--r-- | sci-libs/libghemical/files/digest-libghemical-2.00 | 3 | ||||
| -rw-r--r-- | sci-libs/libghemical/libghemical-2.00.ebuild | 38 |
3 files changed, 65 insertions, 0 deletions
diff --git a/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch b/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch new file mode 100644 index 000000000000..bef730abbe4c --- /dev/null +++ b/sci-libs/libghemical/files/2.00-really-find-blas-and-lapack.patch @@ -0,0 +1,24 @@ +diff -urN libghemical-2.00.orig/configure.ac libghemical-2.00/configure.ac +--- libghemical-2.00.orig/configure.ac 2006-05-12 23:31:06.000000000 -0700 ++++ libghemical-2.00/configure.ac 2006-05-12 23:54:20.000000000 -0700 +@@ -69,8 +69,18 @@ + AC_CHECK_LIB([m], [acos]) + + if test $WITH_MPQC = yes; then +- AC_CHECK_LIB([blas], [main], , AC_MSG_ERROR([Cannot find blas library needed for MPQC support])) +- AC_CHECK_LIB([lapack], [main], , AC_MSG_ERROR([Cannot find lapack library needed for MPQC support])) ++ AC_CHECK_LIB([blas], [dgemm_], HAVE_BLAS="yes", , -lpthread) ++ AC_CHECK_LIB([blas], [dgemm], HAVE_BLAS="yes", , -lpthread) ++ AC_CHECK_LIB([blas], [dgemm__], HAVE_BLAS="yes", , -lpthread) ++ if test "x${HAVE_BLAS}" = "x"; then ++ AC_MSG_ERROR([Cannot find blas library needed for MPQC support]) ++ fi ++ AC_CHECK_LIB([lapack], [cheev_], HAVE_LAPACK="yes", , -lpthread) ++ AC_CHECK_LIB([lapack], [cheev], HAVE_LAPACK="yes", , -lpthread) ++ AC_CHECK_LIB([lapack], [cheev__], HAVE_LAPACK="yes", , -lpthread) ++ if test "x${HAVE_LAPACK}" = "x"; then ++ AC_MSG_ERROR([Cannot find lapack library needed for MPQC support]) ++ fi + AM_PATH_SC(1.2.5, HAVE_MPQC="yes", HAVE_MPQC="no") + if test "${HAVE_MPQC}" = "yes"; then + AC_DEFINE([ENABLE_MPQC], [], [Define if you are building a version that interfaces directly with MPQC]) diff --git a/sci-libs/libghemical/files/digest-libghemical-2.00 b/sci-libs/libghemical/files/digest-libghemical-2.00 new file mode 100644 index 000000000000..ae7c83b5d7a0 --- /dev/null +++ b/sci-libs/libghemical/files/digest-libghemical-2.00 @@ -0,0 +1,3 @@ +MD5 19ee087b6f3c0ce816ed1722b4a5b002 libghemical-2.00.tar.gz 629479 +RMD160 8c49ce3f128ef937dfb4443e4ffebff0b9183a1d libghemical-2.00.tar.gz 629479 +SHA256 e873b3042df75fa1c9f37fc99f2ff14227965ed13c7680169f714ab6575d5f21 libghemical-2.00.tar.gz 629479 diff --git a/sci-libs/libghemical/libghemical-2.00.ebuild b/sci-libs/libghemical/libghemical-2.00.ebuild new file mode 100644 index 000000000000..b196a32cb4e1 --- /dev/null +++ b/sci-libs/libghemical/libghemical-2.00.ebuild @@ -0,0 +1,38 @@ +# Copyright 1999-2006 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-libs/libghemical/libghemical-2.00.ebuild,v 1.1 2006/05/13 22:22:12 spyderous Exp $ + +inherit autotools eutils + +DESCRIPTION="Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available." +HOMEPAGE="http://bioinformatics.org/ghemical/" +SRC_URI="http://www.bioinformatics.org/ghemical/download/${P}.tar.gz" +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~ppc ~x86" +IUSE="mopac7 mpqc" +RDEPEND="mopac7? ( sci-chemistry/mopac7 ) + mpqc? ( >=sci-chemistry/mpqc-2.3.1-r1 + virtual/blas + virtual/lapack )" +DEPEND="${RDEPEND} + >=dev-util/pkgconfig-0.15" + +src_unpack() { + unpack ${A} + epatch ${FILESDIR}/${PV}-really-find-blas-and-lapack.patch + cd "${S}" + eautoreconf +} + +src_compile() { + econf \ + $(use_enable mopac7) \ + $(use_enable mpqc) \ + || die "configure failed" + emake || die "make failed" +} + +src_install() { + make DESTDIR="${D}" install || die "install failed" +} |