Update to 1.10 (maintained by others) and unbreak.

11 files changed, 50 insertions, 268 deletions

diff --git a/biology/mopac/Makefile b/biology/mopac/Makefile
index 6304e8c..3e246ec 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 <bsd.port.pre.mk>
-
-.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 <bsd.port.post.mk>
+.include <bsd.port.mk>
diff --git a/biology/mopac/distinfo b/biology/mopac/distinfo
index 2e7e7a2..4b6b5c8 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 79b255e..0000000
--- 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 9b80aaa..0000000
--- 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 36e1c3e..0000000
--- 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 cd2b71f..0000000
--- 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 430ba6e..0000000
--- 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 1cc332b..0000000
--- 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 995fe21..0000000
--- 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 f9a0ba8..77a5813 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 <gjohnson@nola.srrc.usda.gov>, 
-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 496828c..1459d9f 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%%