From cccc84b713c1e4557b3d3a2c25087d08df8ea2b8 Mon Sep 17 00:00:00 2001 From: Maho Nakata Date: Mon, 3 Jul 2006 04:41:35 +0000 Subject: Update to 1.10 (maintained by others) and unbreak. --- biology/mopac/Makefile | 62 ++++++++++++++------------------------------ biology/mopac/distinfo | 12 +++------ biology/mopac/files/h2o.dat | 6 ----- biology/mopac/files/patch-aa | 20 -------------- biology/mopac/files/patch-ab | 36 ------------------------- biology/mopac/files/patch-ac | 25 ------------------ biology/mopac/files/patch-ad | 32 ----------------------- biology/mopac/files/patch-ae | 25 ------------------ biology/mopac/files/rmopac | 39 ---------------------------- biology/mopac/pkg-descr | 18 +++---------- biology/mopac/pkg-plist | 43 ++++++++++++++++-------------- 11 files changed, 50 insertions(+), 268 deletions(-) delete mode 100644 biology/mopac/files/h2o.dat delete mode 100644 biology/mopac/files/patch-aa delete mode 100644 biology/mopac/files/patch-ab delete mode 100644 biology/mopac/files/patch-ac delete mode 100644 biology/mopac/files/patch-ad delete mode 100644 biology/mopac/files/patch-ae delete mode 100644 biology/mopac/files/rmopac (limited to 'biology/mopac') diff --git a/biology/mopac/Makefile b/biology/mopac/Makefile index 6304e8cb2c77..3e246ece2019 100644 --- a/biology/mopac/Makefile +++ b/biology/mopac/Makefile @@ -6,56 +6,34 @@ # PORTNAME= mopac -PORTVERSION= 7.02 -PORTREVISION= 1 +PORTVERSION= 7.${MOPAC_SUBVERSION} +PORTEPOCH= 1 CATEGORIES= biology -MASTER_SITES= http://www.ccl.net/cca/software/SOURCES/FORTRAN/mopac7_sources/ -DISTNAME= mopac7 -DISTFILES= mopac7.tar.Z mopac7-man.tar.Z - -PATCH_SITES= http://www.ccl.net/cca/software/LINUX/mopac7/old-version-95.06.21/ -PATCHFILES= mopac7-linux.diff.Z -PATCH_DIST_STRIP= -p1 +MASTER_SITES= ${MASTER_SITE_SOURCEFORGE} +MASTER_SITE_SUBDIR= mpqc7 +DISTNAME= mopac7-${MOPAC_SUBVERSION} +EXTRACT_SUFX= .tgz MAINTAINER= ports@FreeBSD.org COMMENT= Semi-empirical (MNDO, etc.) molecular orbital calculation -USE_GMAKE= yes - -.include - -.if ${OSVERSION} >= 502126 -BROKEN= "Does not install on FreeBSD >= 5.x" -.endif - -.if ${OSVERSION} >= 400005 -BUILD_DEPENDS= ftn77:${PORTSDIR}/lang/f77 -MAKE_ARGS+= FC=ftn77 -.else -MAKE_ARGS+= FC=f77 -.endif -MAKE_ARGS+= FFLAGS="${FFLAGS} -w" CFLAGS="${CFLAGS} -I${PREFIX}/include" -.if ${MACHINE_ARCH} == "i386" -FFLAGS+= -malign-double -.endif +BUILD_DEPENDS= f2c:${PORTSDIR}/lang/f2c +LIB_DEPENDS= f2c:${PORTSDIR}/lang/f2c -post-patch: - ${CP} ${WRKDIR}/${DISTNAME}/esp.rof ${WRKDIR}/${DISTNAME}/esp.f - -do-install: - ${INSTALL_PROGRAM} ${WRKDIR}/${DISTNAME}/MOPAC7 ${PREFIX}/bin - ${INSTALL_SCRIPT} ${FILESDIR}/rmopac ${PREFIX}/bin +MOPAC_SUBVERSION= 1.10 +WRKSRC= ${WRKDIR}/mopac7-${MOPAC_SUBVERSION} +GNU_CONFIGURE= yes +USE_GMAKE= yes +CONFIGURE_ENV+= CFLAGS="-I${LOCALBASE}/include" LDFLAGS="-L${LOCALBASE}/lib" +MAKE_ENV+= CFLAGS="-I${LOCALBASE}/include" LDFLAGS="-L${LOCALBASE}/lib" post-install: + ${INSTALL_SCRIPT} ${WRKSRC}/run_mopac7 ${PREFIX}/bin/mopac7 .if !defined(NOPORTDOCS) - ${MKDIR} ${PREFIX}/share/doc/mopac - ${MKDIR} ${PREFIX}/share/examples/mopac - ${MKDIR} ${PREFIX}/share/mopac/test - ${INSTALL_DATA} ${FILESDIR}/h2o.dat ${PREFIX}/share/examples/mopac - ${INSTALL_SCRIPT} ${WRKDIR}/mopac7/test.csh ${PREFIX}/share/mopac/test - ${INSTALL_DATA} ${WRKDIR}/mopac7/test_* ${PREFIX}/share/mopac/test - ${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.tex ${PREFIX}/share/doc/mopac - ${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.dvi ${PREFIX}/share/doc/mopac + @${MKDIR} ${EXAMPLESDIR} + @${MKDIR} ${EXAMPLESDIR}/test + ${INSTALL_DATA} ${WRKSRC}/tests/*dat ${EXAMPLESDIR}/test + ${INSTALL_DATA} ${WRKSRC}/tests/*OUT ${EXAMPLESDIR}/test .endif -.include +.include diff --git a/biology/mopac/distinfo b/biology/mopac/distinfo index 2e7e7a23ede4..4b6b5c8b6d56 100644 --- a/biology/mopac/distinfo +++ b/biology/mopac/distinfo @@ -1,9 +1,3 @@ -MD5 (mopac7.tar.Z) = 25381846cdd825773ff05039dd5dc548 -SHA256 (mopac7.tar.Z) = 9f854910d1cb75cfee0b13a6b0d5e704b1ffd6db4358e232498ed2a0bf591b6c -SIZE (mopac7.tar.Z) = 606379 -MD5 (mopac7-man.tar.Z) = 8f9895905ae98552b8f2622870a338e1 -SHA256 (mopac7-man.tar.Z) = fa1e9c83d7a676f6ce3acb4538dbfea33d57a6b8e05ba89370b8d10ef0bdfb31 -SIZE (mopac7-man.tar.Z) = 467295 -MD5 (mopac7-linux.diff.Z) = e5d8830da5e6f47d082c2f7dc8158692 -SHA256 (mopac7-linux.diff.Z) = 46a2ee78b2a5cd90aaf2e4e8028abf020e00a7f7977d79e8a4f5068fccb2777b -SIZE (mopac7-linux.diff.Z) = 134772 +MD5 (mopac7-1.10.tgz) = d5352a3cf349b9ac4df943bb7992cfa9 +SHA256 (mopac7-1.10.tgz) = 993ace860c77345d1c8629f416bfc765610b9f264e9885b3777f44b745817ab5 +SIZE (mopac7-1.10.tgz) = 1596446 diff --git a/biology/mopac/files/h2o.dat b/biology/mopac/files/h2o.dat deleted file mode 100644 index 79b255eaac49..000000000000 --- a/biology/mopac/files/h2o.dat +++ /dev/null @@ -1,6 +0,0 @@ - pm3 vector gnorm=0 -h2o.dat -h2o.dat - O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0000 - H 0.9730005 1 0.000000 0 0.000000 0 1 0 0 0.0000 - H 0.9730879 1 104.580675 1 0.000000 0 1 2 0 0.0000 diff --git a/biology/mopac/files/patch-aa b/biology/mopac/files/patch-aa deleted file mode 100644 index 9b80aaaa373d..000000000000 --- a/biology/mopac/files/patch-aa +++ /dev/null @@ -1,20 +0,0 @@ -*** matou1.f.2 Wed Apr 23 16:26:50 1997 ---- matou1.f Wed Apr 23 16:32:56 1997 -*************** -*** 2,8 **** - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - PARAMETER (MXDIM=MAXPAR+NUMATM) -! PARAMETER (MAXDIM=MAX(MAXORB,3*NUMATM)) - DIMENSION A(NR,NR),B(NDIM) - COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), - 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, ---- 2,9 ---- - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - PARAMETER (MXDIM=MAXPAR+NUMATM) -! C PARAMETER (MAXDIM=MAX(MAXORB,3*NUMATM)) -! PARAMETER (MAXDIM=(MAXORB+3*NUMATM)) - DIMENSION A(NR,NR),B(NDIM) - COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), - 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, diff --git a/biology/mopac/files/patch-ab b/biology/mopac/files/patch-ab deleted file mode 100644 index 36e1c3ee0f53..000000000000 --- a/biology/mopac/files/patch-ab +++ /dev/null @@ -1,36 +0,0 @@ -*** SIZES.2 Wed Apr 23 16:26:42 1997 ---- SIZES Wed Apr 23 16:36:49 1997 -*************** -*** 10,16 **** - * 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 (ISYBYL=0) - * ---- 10,16 ---- - * 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=50, MAXLIT=50) - PARAMETER (MAXTIM=3600, MAXDMP=3600) - PARAMETER (ISYBYL=0) - * -*************** -*** 32,38 **** - * MAXHES AREA OF HESSIAN MATRIX - * MAXALL LARGER THAN MAXORB OR MAXPAR. - ************************************************************************ -! PARAMETER (VERSON=7.01D0) - PARAMETER (NUMATM=MAXHEV+MAXLIT) - PARAMETER (MAXORB=4*MAXHEV+MAXLIT) - PARAMETER (MAXPAR=3*NUMATM) ---- 32,38 ---- - * MAXHES AREA OF HESSIAN MATRIX - * MAXALL LARGER THAN MAXORB OR MAXPAR. - ************************************************************************ -! PARAMETER (VERSON=7.02D0) - PARAMETER (NUMATM=MAXHEV+MAXLIT) - PARAMETER (MAXORB=4*MAXHEV+MAXLIT) - PARAMETER (MAXPAR=3*NUMATM) diff --git a/biology/mopac/files/patch-ac b/biology/mopac/files/patch-ac deleted file mode 100644 index cd2b71f24bd0..000000000000 --- a/biology/mopac/files/patch-ac +++ /dev/null @@ -1,25 +0,0 @@ -*** readmo.f.2 Wed Apr 23 17:28:03 1997 ---- readmo.f Wed Apr 23 17:30:15 1997 -*************** -*** 50,55 **** ---- 50,56 ---- - C - DIMENSION LOPT(3,NUMATM) - CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80 -+ * ,BANNR2*80 - CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2 - CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4 - COMMON /KEYWRD/ KEYWRD -*************** -*** 221,227 **** ---- 222,231 ---- - C - BANNER=' ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) '// - 1' MTA ATOMKI, Debrecen, 95-JUN-21 **' -+ BANNR2=' ** Porting to FreeBSD 2.1R by Hiroki Minematu'// -+ 1' and Ryo MIYAMOTO, 1997-04-23 **' - WRITE(6,'(A)')BANNER -+ WRITE(6,'(A)')BANNR2 - C - C THE BANNER DOES NOT APPEAR ANYWHERE ELSE. - C diff --git a/biology/mopac/files/patch-ad b/biology/mopac/files/patch-ad deleted file mode 100644 index 430ba6ebe820..000000000000 --- a/biology/mopac/files/patch-ad +++ /dev/null @@ -1,32 +0,0 @@ ---- Makefile.orig Wed Jun 7 19:24:45 2000 -+++ Makefile Wed Jun 7 19:27:38 2000 -@@ -7,7 +7,8 @@ - # make Makes the MOPAC file - # make clean Clean up disk to minimum config - # --FFLAGS = -O2 -w -+FFLAGS = -O -Wall -+CFLAGS = -I$(PREFIX)/include -Wall - HDRS = SIZES - SRCS := $(shell ls *.f) - CSRCS := $(shell ls *.c) -@@ -15,14 +16,16 @@ - SIZEDEPSRC := $(shell grep -l -i ' INCLUDE ' *.f; true) - SIZEDEPEND = $(SIZEDEPSRC:.f=.o) - MOPAC = MOPAC7 --MOPACSHELL = mopac --BINDIR = /usr/local/bin -+MOPACSHELL = rmopac -+BINDIR = $(PREFIX)/bin - OWNER = root.bin - - $(MOPAC): SIZES $(OBJS) - @echo -n "Loading $@ ... " -- f77 -O $(OBJS) -o $@ -+ $(FC) $(OBJS) $(LFLAGS) -o $@ - @echo "done" -+ -+all: $(MOPAC) - - clean: - $(RM) $(OBJS) *.trace core diff --git a/biology/mopac/files/patch-ae b/biology/mopac/files/patch-ae deleted file mode 100644 index 1cc332bf0869..000000000000 --- a/biology/mopac/files/patch-ae +++ /dev/null @@ -1,25 +0,0 @@ -*** sympro.f2 Sun Apr 18 21:32:48 1999 ---- sympro.f Sun Apr 18 21:42:30 1999 -*************** -*** 170,179 **** - 50 CONTINUE - IF (ALLINT) THEN - WRITE(6,210)ISYMT(1+NENT),(ITEMP(I),I=1,NVALUE-1) -! 210 FORMAT(X,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) - ENDIF - SIGMA = 1 - IF (ITEMP(1) .LE. -3) SIGMA = -1 ---- 170,179 ---- - 50 CONTINUE - IF (ALLINT) THEN - WRITE(6,210)ISYMT(1+NENT),(ITEMP(I),I=1,NVALUE-1) -! 210 FORMAT(1X,A10,I7,8I7) - ELSE - WRITE(6,220)ISYMT(1+NENT),ITEMP(1),(TEMP(I),I=2,NVALUE-1) -! 220 FORMAT(1X,A10,I7,8F7.3) - ENDIF - SIGMA = 1 - IF (ITEMP(1) .LE. -3) SIGMA = -1 diff --git a/biology/mopac/files/rmopac b/biology/mopac/files/rmopac deleted file mode 100644 index 995fe210d45f..000000000000 --- a/biology/mopac/files/rmopac +++ /dev/null @@ -1,39 +0,0 @@ -#!/bin/csh -f -# -set job = $1 -set smallmopac = MOPAC7 -# -# Check that prior copies of files do not exist -foreach file (out log arc end) - if -e $job.$file mv $job.$file $job.$file.$$ - end -# -# Now, make all the necessary assignments -# -setenv FOR005 $job.dat -setenv FOR006 $job.out -setenv FOR009 $job.res -setenv FOR010 $job.den -setenv FOR011 $job.log -setenv FOR012 $job.arc -setenv FOR013 $job.gpt -setenv FOR016 $job.syb -setenv FOR020 $job.ump -setenv SETUP SETUP.DAT -setenv SHUTDOWN $job.end -if -e core rm core -if -e fort.2 rm fort.2 -if -e fort.16 rm fort.16 -# -time $smallmopac >> $job.log -# -echo job $job is finished -head -3 $job.dat -if -e core rm core -if -e fort.2 rm fort.2 -if -e fort.16 rm fort.16 -# -if -e SHUTDOWN rm SHUTDOWN -if -e $job.end rm $job.end -if -e nul rm nul -exit diff --git a/biology/mopac/pkg-descr b/biology/mopac/pkg-descr index f9a0ba8c1454..77a5813124e7 100644 --- a/biology/mopac/pkg-descr +++ b/biology/mopac/pkg-descr @@ -1,16 +1,4 @@ -This is a port of MOPAC7, semi-empirical (MNDO, AM1, PM3, MINDO/3) -molecular orbital calculation. -Public domain version of MOPAC93. +MOPAC7, semi-empirical (MNDO, AM1, PM3, MINDO/3) +quantum-chemical calculation written by James J. P. Stewart and co-workers. -This port uses Linux patch. - -Minematsu makes FreeBSD patchs, and Miyamoto is porting them. -And enlarging max atoms as MAXHEV=50 & MAXLIT=50. - -Potring to 4.0-CURRENT (__FreeBSD_version == 400005) and later versions -have been assisted greatly by Glenn Johnson , -thanks a lot ! -He found that an unusable binary was produced using g77 at FreeBSD 4, -then it is recommended to use f2c/cc. --- -rmiya +WWW: http://sourceforge.net/projects/mopac7/ diff --git a/biology/mopac/pkg-plist b/biology/mopac/pkg-plist index 496828c7e4c4..1459d9f32fec 100644 --- a/biology/mopac/pkg-plist +++ b/biology/mopac/pkg-plist @@ -1,19 +1,24 @@ -bin/MOPAC7 -bin/rmopac -%%PORTDOCS%%%%DOCSDIR%%/mopac.tex -%%PORTDOCS%%%%DOCSDIR%%/mopac.dvi -%%PORTDOCS%%share/examples/mopac/h2o.dat -%%PORTDOCS%%share/mopac/test/test_cos.dat -%%PORTDOCS%%share/mopac/test/test_cos.out -%%PORTDOCS%%share/mopac/test/test_ef_.dat -%%PORTDOCS%%share/mopac/test/test_ef_.out -%%PORTDOCS%%share/mopac/test/test_gre.dat -%%PORTDOCS%%share/mopac/test/test_gre.end -%%PORTDOCS%%share/mopac/test/test_gre.out -%%PORTDOCS%%share/mopac/test/test_pol.dat -%%PORTDOCS%%share/mopac/test/test_pol.out -%%PORTDOCS%%share/mopac/test/test.csh -%%PORTDOCS%%@dirrm share/examples/mopac -%%PORTDOCS%%@dirrm %%DOCSDIR%% -%%PORTDOCS%%@dirrm share/mopac/test -%%PORTDOCS%%@dirrm share/mopac +bin/mopac7 +include/mopac7/libmopac7.h +lib/libmopac7.so.0 +lib/libmopac7.la +lib/libmopac7.a +lib/pkgconfig/libmopac7.pc +%%PORTDOCS%%%%EXAMPLESDIR%%/test/1scf.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/elements.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/force.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/geometry.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/keys.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/nch34+.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/oldgeo.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/paras.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_cos.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_ef_.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_gre.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_pol.dat +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_cos.OUT +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_ef_.OUT +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_gre.OUT +%%PORTDOCS%%%%EXAMPLESDIR%%/test/test_pol.OUT +%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/test +%%PORTDOCS%%@dirrm %%EXAMPLESDIR%% -- cgit v1.2.3