From 8d44eb9488b1edbb7028589c55fb77eb05e8a470 Mon Sep 17 00:00:00 2001 From: tnn Date: Sun, 9 Mar 2008 17:52:57 +0000 Subject: 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. --- 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(+) create mode 100644 biology/mopac/DESCR create mode 100644 biology/mopac/Makefile create mode 100644 biology/mopac/PLIST create mode 100644 biology/mopac/distinfo create mode 100644 biology/mopac/files/Makefile create mode 100644 biology/mopac/patches/patch-aa create mode 100644 biology/mopac/patches/patch-ab create mode 100644 biology/mopac/patches/patch-ac (limited to 'biology') diff --git a/biology/mopac/DESCR b/biology/mopac/DESCR new file mode 100644 index 00000000000..6d1e671b29d --- /dev/null +++ b/biology/mopac/DESCR @@ -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 --git a/biology/mopac/Makefile b/biology/mopac/Makefile new file mode 100644 index 00000000000..d937361fc90 --- /dev/null +++ b/biology/mopac/Makefile @@ -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 +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 --git a/biology/mopac/PLIST b/biology/mopac/PLIST new file mode 100644 index 00000000000..189be4e5dad --- /dev/null +++ b/biology/mopac/PLIST @@ -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 --git a/biology/mopac/distinfo b/biology/mopac/distinfo new file mode 100644 index 00000000000..fae70d3d744 --- /dev/null +++ b/biology/mopac/distinfo @@ -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 --git a/biology/mopac/files/Makefile b/biology/mopac/files/Makefile new file mode 100644 index 00000000000..e82b550a7d9 --- /dev/null +++ b/biology/mopac/files/Makefile @@ -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): $(HDRS) + +### diff --git a/biology/mopac/patches/patch-aa b/biology/mopac/patches/patch-aa new file mode 100644 index 00000000000..1d22200750f --- /dev/null +++ b/biology/mopac/patches/patch-aa @@ -0,0 +1,15 @@ +$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 --git a/biology/mopac/patches/patch-ab b/biology/mopac/patches/patch-ab new file mode 100644 index 00000000000..e89302a46eb --- /dev/null +++ b/biology/mopac/patches/patch-ab @@ -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 --git a/biology/mopac/patches/patch-ac b/biology/mopac/patches/patch-ac new file mode 100644 index 00000000000..f6ee65f5b75 --- /dev/null +++ b/biology/mopac/patches/patch-ac @@ -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) -- cgit v1.2.3