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[pkgsrc/trunk]: pkgsrc/biology/mopac Import mopac-7.0 as pkgsrc/biology/mopac.
details: https://anonhg.NetBSD.org/pkgsrc/rev/bf46420f6d24
branches: trunk
changeset: 539614:bf46420f6d24
user: tnn <tnn%pkgsrc.org@localhost>
date: Sun Mar 09 17:52:57 2008 +0000
description:
Import mopac-7.0 as pkgsrc/biology/mopac.
Mopac is semiempirical molecular energy calculation program for
chemistry and physics.
>From pkgsrc-wip, original from PR pkg/18046 by Osamu OISHI.
diffstat:
biology/mopac/DESCR | 9 ++++++++
biology/mopac/Makefile | 44 ++++++++++++++++++++++++++++++++++++++++++
biology/mopac/PLIST | 28 ++++++++++++++++++++++++++
biology/mopac/distinfo | 14 +++++++++++++
biology/mopac/files/Makefile | 40 ++++++++++++++++++++++++++++++++++++++
biology/mopac/patches/patch-aa | 15 ++++++++++++++
biology/mopac/patches/patch-ab | 17 ++++++++++++++++
biology/mopac/patches/patch-ac | 26 ++++++++++++++++++++++++
8 files changed, 193 insertions(+), 0 deletions(-)
diffs (225 lines):
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/DESCR
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/DESCR Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,9 @@
+MOPAC is a general-purpose semi-empirical molecular orbital package for the
+study of chemical structures and reactions. The semi-empirical Hamiltonians
+MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the
+calculation to obtain molecular orbitals, the heat of formation and its
+derivative with respect to molecular geometry. Using these results MOPAC
+calculates the vibrational spectra, thermodynamic quantities, isotopic
+substitution effects and force constants for molecules, radicals, ions, and
+polymers. For studying chemical reactions, a transition state location
+routine and two transition state optimizing routines are available.
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/Makefile
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/Makefile Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,44 @@
+# $NetBSD: Makefile,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+#
+
+DISTNAME= mopac7
+PKGNAME= mopac-7.0
+CATEGORIES= biology math
+MASTER_SITES= http://server.ccl.net/cca/software/LINUX/mopac7/
+EXTRACT_SUFX= .tar.Z
+DISTFILES= ${DEFAULT_DISTFILES} mopac7-man.tar.gz
+
+PATCH_SITES= ${MASTER_SITES:=old-version-95.06.21/}
+PATCHFILES= mopac7-linux.diff.gz
+PATCH_DIST_STRIP= -p1
+
+MAINTAINER= oishi%ims.ac.jp@localhost
+HOMEPAGE= http://server.ccl.net/cca/software/LINUX/mopac7/index.shtml
+COMMENT= Molecular energy calculation program
+
+PKG_DESTDIR_SUPPORT= user-destdir
+
+WRKSRC= ${WRKDIR}/mopac7
+BUILD_TARGET= MOPAC7
+USE_TOOLS+= gmake
+USE_LANGUAGES= fortran
+PKG_FC= f2c-f77
+
+INSTALLATION_DIRS= bin share/mopac7/sample
+
+pre-build:
+ cp ${WRKSRC}/esp.rof ${WRKSRC}/esp.f
+ rm -f ${WRKSRC}/Makefile
+ cp ${FILESDIR}/Makefile ${WRKSRC}
+
+do-install:
+ ${INSTALL_SCRIPT} ${WRKSRC}/mopac ${DESTDIR}${PREFIX}/bin
+ ${INSTALL_PROGRAM} ${WRKSRC}/MOPAC7 ${DESTDIR}${PREFIX}/bin
+ cd ${WRKSRC} && ${PAX} -wr test_* \
+ ${DESTDIR}${PREFIX}/share/mopac7/sample
+ cd ${WRKDIR} && ${PAX} -wr mopac7-man ${DESTDIR}${PREFIX}/share/mopac7
+
+# "g77" can not be used for external function
+
+.include "../../lang/f2c/buildlink3.mk"
+.include "../../mk/bsd.pkg.mk"
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/PLIST
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/PLIST Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,28 @@
+@comment $NetBSD: PLIST,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+bin/MOPAC7
+bin/mopac
+share/mopac7/mopac7-man/front
+share/mopac7/mopac7-man/front.tex
+share/mopac7/mopac7-man/manual.csh
+share/mopac7/mopac7-man/mopac.aux
+share/mopac7/mopac7-man/mopac.bbl
+share/mopac7/mopac7-man/mopac.blg
+share/mopac7/mopac7-man/mopac.dvi
+share/mopac7/mopac7-man/mopac.idx
+share/mopac7/mopac7-man/mopac.ilg
+share/mopac7/mopac7-man/mopac.ind
+share/mopac7/mopac7-man/mopac.tex
+share/mopac7/mopac7-man/polar.tex
+share/mopac7/mopac7-man/referenc
+share/mopac7/sample/test_cos.dat
+share/mopac7/sample/test_cos.out
+share/mopac7/sample/test_ef_.dat
+share/mopac7/sample/test_ef_.out
+share/mopac7/sample/test_gre.dat
+share/mopac7/sample/test_gre.end
+share/mopac7/sample/test_gre.out
+share/mopac7/sample/test_pol.dat
+share/mopac7/sample/test_pol.out
+@dirrm share/mopac7/sample
+@dirrm share/mopac7/mopac7-man
+@dirrm share/mopac7
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/distinfo
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/distinfo Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,14 @@
+$NetBSD: distinfo,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+
+SHA1 (mopac7-linux.diff.gz) = 50ce608ab611d5bd533ffa6a08a41a37ffb58b65
+RMD160 (mopac7-linux.diff.gz) = 8a62d6536491c99493178cc544482dac9a3a6600
+Size (mopac7-linux.diff.gz) = 72591 bytes
+SHA1 (mopac7-man.tar.gz) = 38a3c0d7096e1374746952ded2691e867247ff05
+RMD160 (mopac7-man.tar.gz) = 3986b3806e7b316314c5905b0e08c6da23b03ec8
+Size (mopac7-man.tar.gz) = 356464 bytes
+SHA1 (mopac7.tar.Z) = 6d84877e515b95544941bb671cf18ec79e7498ef
+RMD160 (mopac7.tar.Z) = 9eabb1f0d81d4fdb7a633ca2367a984a69f84c4f
+Size (mopac7.tar.Z) = 606379 bytes
+SHA1 (patch-aa) = 9ba7b36845f2065b3a75f6b4044ba0a3c723afcd
+SHA1 (patch-ab) = 1759bb6c2a104f195596a76b139dffc5012a36f5
+SHA1 (patch-ac) = 7b3b59cf383d9330d208397edf5ba4725975d842
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/files/Makefile
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/files/Makefile Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,40 @@
+#
+# Makefile for making the executable of program MOPAC
+#
+#
+# Valid Commands of this makefile
+#
+# make Makes the MOPAC file
+# make clean Clean up disk to minimum config
+#
+#F77 =
+FFLAGS = -O2 -w
+HDRS = SIZES
+SRCS := $(shell ls *.f)
+CSRCS := $(shell ls *.c)
+OBJS = $(SRCS:.f=.o) $(CSRCS:.c=.o)
+SIZEDEPSRC := $(shell grep -l -i ' INCLUDE ' *.f; true)
+SIZEDEPEND = $(SIZEDEPSRC:.f=.o)
+MOPAC = MOPAC7
+MOPACSHELL = mopac
+BINDIR = ${PREFIX}/bin
+OWNER = root.bin
+
+.SUFFIXES: .o .f
+
+.f.o:
+ $(F77) $(FFLAGS) -c $<
+
+.SUFFIXES: .o .c
+
+.c.o:
+ $(F77) $(FFLAGS) -c $<
+
+$(MOPAC): SIZES $(OBJS)
+ @echo -n "Loading $@ ... "
+ $(F77) $(FFLAGS) $(OBJS) -o $@
+ @echo "done"
+
+$(SIZEDEPEND): $(HDRS)
+
+###
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/patches/patch-aa
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/patches/patch-aa Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,15 @@
+$NetBSD: patch-aa,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+
+--- SIZES.orig Wed Oct 21 22:57:58 1998
++++ SIZES Wed Oct 21 22:58:49 1998
+@@ -10,8 +10,8 @@
+ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
+ * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
+ *
+- PARAMETER (MAXHEV=30, MAXLIT=30)
+- PARAMETER (MAXTIM=3600, MAXDMP=3600)
++ PARAMETER (MAXHEV=60, MAXLIT=60)
++ PARAMETER (MAXTIM=7200, MAXDMP=3600)
+ PARAMETER (ISYBYL=0)
+ *
+ ************************************************************************
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/patches/patch-ab
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/patches/patch-ab Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,17 @@
+$NetBSD: patch-ab,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+
+--- sympro.f.orig Tue Apr 30 16:18:32 2002
++++ sympro.f Tue Apr 30 16:20:24 2002
+@@ -170,10 +170,10 @@
+ 50 CONTINUE
+ IF (ALLINT) THEN
+ WRITE(6,210)ISYMT(1+NENT),(ITEMP(I),I=1,NVALUE-1)
+- 210 FORMAT(X,A10,I7,8I7)
++ 210 FORMAT(1X,A10,I7,8I7)
+ ELSE
+ WRITE(6,220)ISYMT(1+NENT),ITEMP(1),(TEMP(I),I=2,NVALUE-1)
+- 220 FORMAT(X,A10,I7,8F7.3)
++ 220 FORMAT(1X,A10,I7,8F7.3)
+ ENDIF
+ SIGMA = 1
+ IF (ITEMP(1) .LE. -3) SIGMA = -1
diff -r bcd4530d3871 -r bf46420f6d24 biology/mopac/patches/patch-ac
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biology/mopac/patches/patch-ac Sun Mar 09 17:52:57 2008 +0000
@@ -0,0 +1,26 @@
+$NetBSD: patch-ac,v 1.1.1.1 2008/03/09 17:52:57 tnn Exp $
+
+Loosen types (real -> complex) to allow building with f2c.
+
+--- cdiag.f.orig 1993-04-20 05:38:10.000000000 +0400
++++ cdiag.f 2008-03-05 21:26:56.000000000 +0300
+@@ -195,8 +195,8 @@
+ C
+ C TO FIND THE EIGENVALUES AND VECTORS OF A TRI-DIAGONAL
+ C HERMITIAN MATRIX.
+- REAL VALUE(*),W(*),PCK(2),ONE,ZERO,VEC(*)
+- COMPLEX A(*),B(*),DN,UPCK
++ REAL VALUE(*),PCK(2),ONE,ZERO
++ COMPLEX A(*),B(*),DN,UPCK,W(*),VEC(*)
+ EQUIVALENCE (PCK(1),UPCK)
+ C WE TREAT VEC AS IF IT IS DEFINED AS COMPLEX VEC(IV,N)
+ C IN THE CALLING PROGRAM.
+@@ -395,7 +395,7 @@
+ 90 RETURN
+ END
+ SUBROUTINE ME08B (A,Q,B,N,IA)
+- REAL A(IA,*),Q(2,*),B(IA,*)
++ COMPLEX A(IA,*),Q(2,*),B(IA,*)
+ DO 10 I=1,N
+ A(1,I)=A(1,I) -Q(1,1)*B(1,I)+Q(2,1)*B(2,I)
+ 1 -Q(1,I)*B(1,1)+Q(2,I)*B(2,1)
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