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-rw-r--r--biology/mopac/Makefile62
-rw-r--r--biology/mopac/distinfo12
-rw-r--r--biology/mopac/files/h2o.dat6
-rw-r--r--biology/mopac/files/patch-aa20
-rw-r--r--biology/mopac/files/patch-ab36
-rw-r--r--biology/mopac/files/patch-ac25
-rw-r--r--biology/mopac/files/patch-ad32
-rw-r--r--biology/mopac/files/patch-ae25
-rw-r--r--biology/mopac/files/rmopac39
-rw-r--r--biology/mopac/pkg-descr18
-rw-r--r--biology/mopac/pkg-plist43
11 files changed, 50 insertions, 268 deletions
diff --git a/biology/mopac/Makefile b/biology/mopac/Makefile
index 6304e8cb2c7..3e246ece201 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 2e7e7a23ede..4b6b5c8b6d5 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 79b255eaac4..00000000000
--- 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 9b80aaaa373..00000000000
--- 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 36e1c3ee0f5..00000000000
--- 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 cd2b71f24bd..00000000000
--- 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 430ba6ebe82..00000000000
--- 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 1cc332bf086..00000000000
--- 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 995fe210d45..00000000000
--- 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 f9a0ba8c145..77a5813124e 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 496828c7e4c..1459d9f32fe 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%%
generated by cgit (git 2.34.1) at 2024-12-19 03:32:59 +0800