diff options
Diffstat (limited to 'biology')
| -rw-r--r-- | biology/deft/Makefile | 43 | ||||
| -rw-r--r-- | biology/deft/distinfo | 1 | ||||
| -rw-r--r-- | biology/deft/files/Makefile.deft | 17 | ||||
| -rw-r--r-- | biology/deft/files/patch-aa | 45 | ||||
| -rw-r--r-- | biology/deft/pkg-comment | 1 | ||||
| -rw-r--r-- | biology/deft/pkg-descr | 10 | ||||
| -rw-r--r-- | biology/deft/pkg-plist | 109 |
7 files changed, 226 insertions, 0 deletions
diff --git a/biology/deft/Makefile b/biology/deft/Makefile new file mode 100644 index 000000000000..ae44b5140752 --- /dev/null +++ b/biology/deft/Makefile @@ -0,0 +1,43 @@ +# New ports collection makefile for: DeFT +# Version required: 2.2 +# Date created: 1999-01-11 +# Whom: Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp> +# +# $Id$ +# + +DISTNAME= DeFT_2.2 +PKGNAME= deft-2.2 +CATEGORIES= biology +MASTER_SITES= ftp://theory.chem.uottawa.ca/pub/ +EXTRACT_SUFX= .tar.Z + +MAINTAINER= rmiya@cc.hirosaki-u.ac.jp + +WRKSRC= ${WRKDIR}/DeFT_2.2/source + +post-configure: + ${CP} ${FILESDIR}/Makefile.deft ${WRKSRC}/Makefile + +pre-install: + ${RM} -rf ${PREFIX}/share/doc/DeFT + ${MKDIR} ${PREFIX}/share/doc/DeFT +.if !defined(NOPORTDOCS) + ${MKDIR} ${PREFIX}/share/doc/DeFT/examples +.endif + +do-install: + ${INSTALL_PROGRAM} ${WRKSRC}/DeFT.exec ${PREFIX}/bin/ + ${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/examples/DeFT ${PREFIX}/bin/ + ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/bases ${PREFIX}/share/doc/DeFT/ + +post-install: +.if !defined(NOPORTDOCS) + ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/README_Liability ${PREFIX}/share/doc/DeFT/ + ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/input.* ${PREFIX}/share/doc/DeFT/ + ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/install.* ${PREFIX}/share/doc/DeFT/ + ${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/* ${PREFIX}/share/doc/DeFT/examples/ + ${RM} -f ${PREFIX}/share/doc/DeFT/examples/DeFT* +.endif + +.include <bsd.port.mk> diff --git a/biology/deft/distinfo b/biology/deft/distinfo new file mode 100644 index 000000000000..9a73df5a0710 --- /dev/null +++ b/biology/deft/distinfo @@ -0,0 +1 @@ +MD5 (DeFT_2.2.tar.Z) = be72e0ee373cb9f650daa3a550ed9132 diff --git a/biology/deft/files/Makefile.deft b/biology/deft/files/Makefile.deft new file mode 100644 index 000000000000..e4e8cf80353f --- /dev/null +++ b/biology/deft/files/Makefile.deft @@ -0,0 +1,17 @@ +# +# Makefile for DeFT +# +TARGET = DeFT.exec +FFLAGS = -O2 -malign-double -Nn802 +LFLAGS = +SRCS:sh = ls *.f +OBJS = $(SRCS:.f=.o) + +all: ${TARGET} + +${TARGET}: ${OBJS} + ${FC} ${LFLAGS} ${OBJS} -o $@ + +clean: + rm -f ${OBJS} ${TARGET} + diff --git a/biology/deft/files/patch-aa b/biology/deft/files/patch-aa new file mode 100644 index 000000000000..e498e1717194 --- /dev/null +++ b/biology/deft/files/patch-aa @@ -0,0 +1,45 @@ +*** ../examples/DeFT Fri Aug 28 06:35:41 1998 +--- ../examples/DeFT.new Sun May 9 23:41:43 1999 +*************** +*** 1,10 **** + # +! # here is the shell for running DeFT + # + +! setenv my_directory $HOME/DeFT_2.2/examples +! setenv DeFT_directory $HOME/DeFT_2.2 +! setenv temp_directory /scratch/tmp$$ + + mkdir $temp_directory + cd $temp_directory +--- 1,11 ---- ++ #!/bin/csh -f + # +! # running DeFT + # + +! setenv my_directory $2 +! setenv DeFT_directory /usr/local/share/doc/DeFT +! setenv temp_directory /usr/tmp/tmp$$ + + mkdir $temp_directory + cd $temp_directory +*************** +*** 19,27 **** + + chmod u+w $temp_directory/* + +! cp $DeFT_directory/source/DeFT DeFT +! +! time DeFT < input >& $my_directory/$1.out + + cp new_restart $my_directory/$1.rst + cp espf $my_directory/$1.espf +--- 20,26 ---- + + chmod u+w $temp_directory/* + +! time DeFT.exec < input >& $my_directory/$1.out + + cp new_restart $my_directory/$1.rst + cp espf $my_directory/$1.espf diff --git a/biology/deft/pkg-comment b/biology/deft/pkg-comment new file mode 100644 index 000000000000..4f0f014eaa50 --- /dev/null +++ b/biology/deft/pkg-comment @@ -0,0 +1 @@ +Density functional molecular orbital calculation. diff --git a/biology/deft/pkg-descr b/biology/deft/pkg-descr new file mode 100644 index 000000000000..efd4f3f7b7e3 --- /dev/null +++ b/biology/deft/pkg-descr @@ -0,0 +1,10 @@ +DeFT is a density functional moleculat orbital +calculation program. + +Basis sets are prepared for H to Xe. + +See the following web pages, +http://www.chem.uottawa.ca/DeFT.html + +-- +rmiya diff --git a/biology/deft/pkg-plist b/biology/deft/pkg-plist new file mode 100644 index 000000000000..35ad781fdf26 --- /dev/null +++ b/biology/deft/pkg-plist @@ -0,0 +1,109 @@ +bin/DeFT.exec +bin/DeFT +share/doc/DeFT/README_Liability +share/doc/DeFT/bases +share/doc/DeFT/input.dvi +share/doc/DeFT/input.ps +share/doc/DeFT/input.tex +share/doc/DeFT/install.dvi +share/doc/DeFT/install.ps +share/doc/DeFT/install.tex +share/doc/DeFT/examples/1,3-difluorobenzene.dft +share/doc/DeFT/examples/1,3-difluorobenzene.out +share/doc/DeFT/examples/2-hydroxybicyclopentane.dft +share/doc/DeFT/examples/2-hydroxybicyclopentane.out +share/doc/DeFT/examples/README +share/doc/DeFT/examples/acetone.dft +share/doc/DeFT/examples/acetone.out +share/doc/DeFT/examples/acetone_a.dft +share/doc/DeFT/examples/acetone_a.out +share/doc/DeFT/examples/acetone_b.dft +share/doc/DeFT/examples/acetone_b.out +share/doc/DeFT/examples/acetylene.dft +share/doc/DeFT/examples/acetylene.out +share/doc/DeFT/examples/allene.dft +share/doc/DeFT/examples/allene.out +share/doc/DeFT/examples/ammonia.dft +share/doc/DeFT/examples/ammonia.out +share/doc/DeFT/examples/benzaldehyde.dft +share/doc/DeFT/examples/benzaldehyde.out +share/doc/DeFT/examples/benzene.dft +share/doc/DeFT/examples/benzene.out +share/doc/DeFT/examples/bh4-.dft +share/doc/DeFT/examples/bh4-.out +share/doc/DeFT/examples/c_atom.dft +share/doc/DeFT/examples/c_atom.out +share/doc/DeFT/examples/ch2.dft +share/doc/DeFT/examples/ch2.out +share/doc/DeFT/examples/disilyl_ether.dft +share/doc/DeFT/examples/disilyl_ether.out +share/doc/DeFT/examples/ethane.dft +share/doc/DeFT/examples/ethane.out +share/doc/DeFT/examples/ethanol.dft +share/doc/DeFT/examples/ethanol.out +share/doc/DeFT/examples/ethylene_a.dft +share/doc/DeFT/examples/ethylene_a.out +share/doc/DeFT/examples/ethylene_b.dft +share/doc/DeFT/examples/ethylene_b.out +share/doc/DeFT/examples/f_atom.dft +share/doc/DeFT/examples/f_atom.out +share/doc/DeFT/examples/formaldehyde_a.dft +share/doc/DeFT/examples/formaldehyde_a.out +share/doc/DeFT/examples/formaldehyde_b.dft +share/doc/DeFT/examples/formaldehyde_b.out +share/doc/DeFT/examples/furan.dft +share/doc/DeFT/examples/furan.out +share/doc/DeFT/examples/hcn_a.dft +share/doc/DeFT/examples/hcn_a.out +share/doc/DeFT/examples/hcn_b.dft +share/doc/DeFT/examples/hcn_b.out +share/doc/DeFT/examples/hydroxide_a.dft +share/doc/DeFT/examples/hydroxide_a.out +share/doc/DeFT/examples/hydroxide_b.dft +share/doc/DeFT/examples/hydroxide_b.out +share/doc/DeFT/examples/hydroxide_c.dft +share/doc/DeFT/examples/hydroxide_c.out +share/doc/DeFT/examples/hydroxysulphane.dft +share/doc/DeFT/examples/hydroxysulphane.out +share/doc/DeFT/examples/malonaldehyde_a.dft +share/doc/DeFT/examples/malonaldehyde_a.out +share/doc/DeFT/examples/malonaldehyde_b.dft +share/doc/DeFT/examples/malonaldehyde_b.out +share/doc/DeFT/examples/malonaldehyde_c.dft +share/doc/DeFT/examples/malonaldehyde_c.out +share/doc/DeFT/examples/malonaldehyde_d.dft +share/doc/DeFT/examples/malonaldehyde_d.out +share/doc/DeFT/examples/malonaldehyde_e.dft +share/doc/DeFT/examples/malonaldehyde_e.out +share/doc/DeFT/examples/malonaldehyde_f.dft +share/doc/DeFT/examples/malonaldehyde_f.out +share/doc/DeFT/examples/malonaldehyde_g.dft +share/doc/DeFT/examples/malonaldehyde_g.out +share/doc/DeFT/examples/malonaldehyde_h.dft +share/doc/DeFT/examples/malonaldehyde_h.out +share/doc/DeFT/examples/malonaldehyde_i.dft +share/doc/DeFT/examples/malonaldehyde_i.out +share/doc/DeFT/examples/methanol.dft +share/doc/DeFT/examples/methanol.out +share/doc/DeFT/examples/methylamine.dft +share/doc/DeFT/examples/methylamine.out +share/doc/DeFT/examples/neopentane.dft +share/doc/DeFT/examples/neopentane.out +share/doc/DeFT/examples/nh4+.dft +share/doc/DeFT/examples/nh4+.out +share/doc/DeFT/examples/o2.dft +share/doc/DeFT/examples/o2.out +share/doc/DeFT/examples/peroxide_a.dft +share/doc/DeFT/examples/peroxide_a.out +share/doc/DeFT/examples/peroxide_b.dft +share/doc/DeFT/examples/peroxide_b.out +share/doc/DeFT/examples/peroxide_c.dft +share/doc/DeFT/examples/peroxide_c.out +share/doc/DeFT/examples/peroxide_d.dft +share/doc/DeFT/examples/peroxide_d.out +share/doc/DeFT/examples/peroxide_e.dft +share/doc/DeFT/examples/peroxide_e.out +share/doc/DeFT/examples/water.dft +share/doc/DeFT/examples/water.out +@dirrm share/doc/DeFT/examples +@dirrm share/doc/DeFT |