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Update to 2.98.

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This commit is contained in:
Maho Nakata 2008-08-22 22:23:17 +00:00
parent 7b319c494e
commit 611fb829a1
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=219018
5 changed files with 21 additions and 94 deletions
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24
science/libghemical/Makefile
View file

@ -5,10 +5,9 @@
# $FreeBSD$
PORTNAME= libghemical
PORTVERSION= 2.10
PORTREVISION= 4
PORTVERSION= 2.98
CATEGORIES= science
MASTER_SITES= http://www.uku.fi/~thassine/projects/download/ \
MASTER_SITES= http://www.uku.fi/~thassine/projects/download/release20080731/ \
http://bioinformatics.org/ghemical/download/
DISTNAME= ${PORTNAME}-${PORTVERSION}
@ -28,25 +27,10 @@ USE_LDCONFIG= yes
.include <bsd.port.pre.mk>
USE_FORTRAN= yes
USE_AUTOTOOLS= autoconf:262
CONFIGURE_ARGS+= --enable-mpqc --enable-openbabel --enable-mopac7
CONFIGURE_ENV+= FC="${FC}" F77="${F77}" FFLAGS="${FFLAGS}"
.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= atlas.2:${PORTSDIR}/math/atlas
BLAS= -lf77blas -latlas
LAPACK= -lalapack
.else
LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.endif
CONFIGURE_ARGS+= --enable-mopac7 --enable-mpqc --enable-openbabel --with-blas="-L${LOCALBASE}/lib ${BLAS}" -with-lapack="-L${LOCALBASE}/lib ${LAPACK}"
USE_AUTOTOOLS= autoconf:262
PLIST_SUB= LIBGHEMICAL_VERSION="${PORTVERSION}"
.include <bsd.port.post.mk>

6
science/libghemical/distinfo
View file

@ -1,3 +1,3 @@
MD5 (libghemical-2.10.tar.gz) = a248fc3aebf26582367326716f208594
SHA256 (libghemical-2.10.tar.gz) = b0d6639d3b79f865cffb8cf4c2721f6bc7e81c562240a10441766358f4576a7e
SIZE (libghemical-2.10.tar.gz) = 690680
MD5 (libghemical-2.98.tar.gz) = 9ca4a60ba9b98f3c5003ee2e1a0ffeb0
SHA256 (libghemical-2.98.tar.gz) = b4b0f037ed6632c84c6074badeb65cf52d04cbc5580e258275295b7520bd8bf6
SIZE (libghemical-2.98.tar.gz) = 716300

47
science/libghemical/files/patch-configure.ac
View file

@ -1,48 +1,13 @@
--- configure.ac.orig Mon Apr 24 19:58:14 2006
+++ configure.ac Mon Jul 3 10:54:47 2006
@@ -46,6 +46,16 @@
;;
esac
+AC_ARG_WITH(blas,
+[ --with-blas Gives BLAS name you use(e.g., -lblas).],
+BLAS=$withval
+)
+
+AC_ARG_WITH(lapack,
+[ --with-lapack Gives LAPACK name you use(e.g., -llapack).],
+LAPACK=$withval
+)
+
AC_ARG_ENABLE(mpqc,[ --enable-mpqc compile with MPQC support],WITH_MPQC="$enableval",WITH_MPQC="no")
AC_ARG_ENABLE(mopac7,[ --enable-mopac7 compile with MOPAC7 support],WITH_MOPAC7="$enableval",WITH_MOPAC7="no")
##removed20060208##AC_ARG_ENABLE(openbabel,[ --enable-openbabel compile with OpenBabel support],WITH_OPENBABEL="$enableval",WITH_OPENBABEL="no")
@@ -69,8 +79,26 @@
AC_CHECK_LIB([m], [acos])
--- configure.ac~ 2008-07-31 19:22:53.000000000 +0900
+++ configure.ac 2008-08-23 06:17:58.000000000 +0900
@@ -89,8 +89,8 @@
AC_CHECK_LIB(m,acos,,[AC_MSG_ERROR([math library missing])])
if test $WITH_MPQC = yes; then
- AC_CHECK_LIB([blas], [main], , AC_MSG_ERROR([Cannot find blas library needed for MPQC support]))
- AC_CHECK_LIB([lapack], [main], , AC_MSG_ERROR([Cannot find lapack library needed for MPQC support]))
+
+#Blas and lapack ...actually not checked...
+BLAS=""
+ if test "$BLASNAME" = NONE; then
+ AC_MSG_ERROR([BLAS is required to complete the build])
+ else
+ HAVE_BLAS="yes"
+ BLAS="$BLASNAME"
+ fi
+
+ AC_SUBST(HAVE_BLAS)
+
+LAPACK=""
+if test "$LAPACKNAME" = NONE; then
+ AC_MSG_ERROR([LAPACK is required to complete the build])
+else
+ HAVE_LAPACK="yes"
+ LAPACK="$LAPACKNAME"
+fi
+
+# AC_CHECK_LIB([blas], [main], , AC_MSG_ERROR([Cannot find blas library needed for MPQC support]))
+# AC_CHECK_LIB([lapack], [main], , AC_MSG_ERROR([Cannot find lapack library needed for MPQC support]))
AM_PATH_SC(1.2.5, HAVE_MPQC="yes", HAVE_MPQC="no")
if test "${HAVE_MPQC}" = "yes"; then
AC_DEFINE([ENABLE_MPQC], [], [Define if you are building a version that interfaces directly with MPQC])

23
science/libghemical/files/patch-f2c
View file

@ -1,23 +0,0 @@
We need -lf2c here... we will never depend on g2c.
--- Makefile.in~ Wed Jan 17 12:08:54 2007
+++ Makefile.in Wed Jan 17 12:39:20 2007
@@ -128,7 +128,7 @@
LTLIBOBJS = @LTLIBOBJS@
MAKEINFO = @MAKEINFO@
MOPAC7_CFLAGS = @MOPAC7_CFLAGS@
-MOPAC7_LIBS = @MOPAC7_LIBS@
+MOPAC7_LIBS = @MOPAC7_LIBS@ -lf2c
OBJEXT = @OBJEXT@
PACKAGE = @PACKAGE@
PACKAGE_BUGREPORT = @PACKAGE_BUGREPORT@
why we need it here again?
--- libghemical.pc.in~ Tue Aug 1 19:46:49 2006
+++ libghemical.pc.in Wed Jan 17 13:15:00 2007
@@ -6,5 +6,5 @@
Name: libghemical
Description: A library that contains molecular modelling functionality.
Version: @LIBVERSION@
-Libs: -L${libdir} -lghemical @SC_LIBS@ @MOPAC7_LIBS@
+Libs: -L${libdir} -lghemical @SC_LIBS@ @MOPAC7_LIBS@ -lf2c
Cflags: -I${includedir}/ghemical @SC_CPPFLAGS@ @MOPAC7_CFLAGS@

15
science/libghemical/pkg-plist
View file

@ -17,14 +17,15 @@ include/ghemical/eng2_qm_mm.h
include/ghemical/engine.h
include/ghemical/geomopt.h
include/ghemical/intcrd.h
include/ghemical/libghemicalconfig2.h
include/ghemical/libghemicaldefine.h
include/ghemical/libghemical-features.h
include/ghemical/mfinder.h
include/ghemical/model.h
include/ghemical/moldyn.h
include/ghemical/notice.h
include/ghemical/pop_ana.h
include/ghemical/resonance.h
include/ghemical/sasaeval.h
include/ghemical/search.h
include/ghemical/seqbuild.h
include/ghemical/tab_mm_default.h
@ -35,17 +36,17 @@ include/ghemical/typerule.h
include/ghemical/utility.h
include/ghemical/v3d.h
@dirrm include/ghemical
lib/libghemical.so.0
lib/libghemical.so.4
lib/libghemical.so
lib/libghemical.la
lib/libghemical.a
lib/pkgconfig/libghemical.pc
@dirrm lib/pkgconfig
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_amino02.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_aminoct02.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_aminont02.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_nuc02.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/parm99.dat
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_amino94_MOD.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_aminoct94.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_aminont94.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/all_nuc94_MOD.in
share/libghemical/%%LIBGHEMICAL_VERSION%%/amber/parm99_frcmod_ff99SB.dat
share/libghemical/%%LIBGHEMICAL_VERSION%%/builder/amino.txt
share/libghemical/%%LIBGHEMICAL_VERSION%%/builder/nucleic.txt
share/libghemical/%%LIBGHEMICAL_VERSION%%/param_mm/default/atomtypes.txt