diff options
Diffstat (limited to 'science/2dhf')
| -rw-r--r-- | science/2dhf/Makefile | 63 | ||||
| -rw-r--r-- | science/2dhf/distinfo | 1 | ||||
| -rw-r--r-- | science/2dhf/files/patch-Makefile | 35 | ||||
| -rw-r--r-- | science/2dhf/files/patch-bin+xhf | 11 | ||||
| -rw-r--r-- | science/2dhf/files/patch-src+fmalloc.c | 14 | ||||
| -rw-r--r-- | science/2dhf/files/patch-src+getusedcpu.c | 33 | ||||
| -rw-r--r-- | science/2dhf/pkg-descr | 8 | ||||
| -rw-r--r-- | science/2dhf/pkg-plist | 330 |
8 files changed, 495 insertions, 0 deletions
diff --git a/science/2dhf/Makefile b/science/2dhf/Makefile new file mode 100644 index 000000000000..bb16469d8997 --- /dev/null +++ b/science/2dhf/Makefile @@ -0,0 +1,63 @@ +# New ports collection makefile for: 2dhf +# Date created: 24 July 2003 +# Whom: NAKATA, Maho <maho@FreeBSD.org> +# +# $FreeBSD$ +# + +PORTNAME= 2dhf +PORTVERSION= 2003.02 +CATEGORIES= science +MASTER_SITES= http://staff.csc.fi/~laaksone/2d/admin/ +DISTNAME= ${PORTNAME}_02.03 +EXTRACT_SUFX= .tgz + +MAINTAINER= maho@FreeBSD.org +COMMENT= A Numerical Hartree-Fock Program for Diatomic Molecules + +LIB_DEPENDS= lapack:${PORTSDIR}/math/lapack \ + atlas:${PORTSDIR}/math/atlas + +.if defined(WITH_OPTIMIZED_FLAGS) +FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double +.if (${MACHINE_ARCH} == "i386") +FFLAGS+= -mfancy-math-387 +.endif # i386 +.endif + +pre-everything:: + @${ECHO_CMD} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes." + +WRKSRC= ${WRKDIR}/${PORTNAME} +USE_GMAKE= yes +USE_REINPLACE= yes + +do-extract: + ${MKDIR} ${WRKSRC} + @(cd ${WRKSRC} ; ${TAR} xfz ${DISTDIR}/${DISTNAME}${EXTRACT_SUFX}) + +post-patch: + @${REINPLACE_CMD} -e 's,%%FC%%,${FC},g ; \ + s,%%FFLAGS%%,${FFLAGS},g ; \ + s,%%CC%%,${CC},g ; \ + s,%%CFLAGS%%,${CFLAGS},g ; \ + s,%%LOCALBASE%%,${LOCALBASE},g' \ + ${WRKSRC}/Makefile + @${REINPLACE_CMD} -e 's,%%PREFIX%%,${PREFIX},g' \ + ${WRKSRC}/bin/xhf +do-build: + @${MKDIR} ${WRKSRC}/obj ; cd ${WRKSRC} ; ${GMAKE} + +do-install: + @cd ${WRKSRC} ; ${INSTALL_PROGRAM} bin/x2dhf ${PREFIX}/bin/x2dhf + @cd ${WRKSRC} ; ${INSTALL_SCRIPT} bin/xhf ${PREFIX}/bin/xhf +.if !defined(NOPORTDOCS) + @${MKDIR} ${DOCSDIR} + @cd ${WRKSRC}/doc ; ${INSTALL_DATA} 2dhf.pdf users_guide.pdf ${DOCSDIR} + @${MKDIR} ${DOCSDIR}/users_guide + @cd ${WRKSRC}/doc/users_guide ; ${INSTALL_DATA} * ${DOCSDIR}/users_guide + @${MKDIR} ${EXAMPLESDIR} + @cd ${WRKSRC}/examples/ ; ${TAR} -chf - . | \ + ${TAR} -xf - -C ${EXAMPLESDIR} +.endif +.include <bsd.port.mk> diff --git a/science/2dhf/distinfo b/science/2dhf/distinfo new file mode 100644 index 000000000000..1c10e86370bd --- /dev/null +++ b/science/2dhf/distinfo @@ -0,0 +1 @@ +MD5 (2dhf_02.03.tgz) = b288bd140c3cb2e40dc4425a3d1f7387 diff --git a/science/2dhf/files/patch-Makefile b/science/2dhf/files/patch-Makefile new file mode 100644 index 000000000000..127e1a4c04d9 --- /dev/null +++ b/science/2dhf/files/patch-Makefile @@ -0,0 +1,35 @@ +--- Makefile.orig Sat Jan 18 08:19:53 2003 ++++ Makefile Thu Jul 24 17:40:01 2003 +@@ -55,8 +55,9 @@ + + # set system type/compiler + # available keywords are: cray, dec, ibm, lahey, linux, sgi, solaris ++# and freebsd + +-SYSTEM = linux ++SYSTEM = freebsd + + # if BLAS library is available set the BLAS variable to yes + BLAS = no +@@ -145,6 +146,21 @@ + + CC = gcc + CFLAGS = ++endif ++ ++# FreeBSD ++ifeq ($(SYSTEM),freebsd) ++ FC = %%FC%% ++ FFLAGS = %%FFLAGS%% ++# -fstrength-reduce -funroll-loops ++# FFLAGS = -O1 -malign-double ++# FFLAGS = -g -C ++ FFLAGS_ADD = -w -ffixed-line-length-none ++ FLIB = -L%%LOCALBASE%%/lib -lf77blas -latlas ++ BLAS = yes ++ ++ CC = %%CC%% ++ CFLAGS = %%CFLAGS%% + endif + + # SGI diff --git a/science/2dhf/files/patch-bin+xhf b/science/2dhf/files/patch-bin+xhf new file mode 100644 index 000000000000..1a83897b39c4 --- /dev/null +++ b/science/2dhf/files/patch-bin+xhf @@ -0,0 +1,11 @@ +--- bin/xhf.org Thu Jul 24 18:25:05 2003 ++++ bin/xhf Thu Jul 24 18:26:38 2003 +@@ -99,7 +99,7 @@ + endif + echo ' ' + # envoke x2dhf program +- nice +19 ./x2dhf < $1.data ++ nice +19 %%PREFIX%%/bin/x2dhf < $1.data + endif + + if ( $1 != 'remove' ) then diff --git a/science/2dhf/files/patch-src+fmalloc.c b/science/2dhf/files/patch-src+fmalloc.c new file mode 100644 index 000000000000..a051ab093525 --- /dev/null +++ b/science/2dhf/files/patch-src+fmalloc.c @@ -0,0 +1,14 @@ +--- src/fmalloc.c.orig Thu Jul 24 17:32:52 2003 ++++ src/fmalloc.c Thu Jul 24 17:33:22 2003 +@@ -15,7 +15,11 @@ + + #include <stdio.h> + #include <sys/types.h> ++#ifdef __FreeBSD__ ++#include <stdlib.h> ++#else + #include <malloc.h> ++#endif + + /* + bv: is an integer to contain the address to the reserved diff --git a/science/2dhf/files/patch-src+getusedcpu.c b/science/2dhf/files/patch-src+getusedcpu.c new file mode 100644 index 000000000000..fabdbf41caf6 --- /dev/null +++ b/science/2dhf/files/patch-src+getusedcpu.c @@ -0,0 +1,33 @@ +--- src/getusedcpu.c.orig Sat Jan 4 21:21:37 2003 ++++ src/getusedcpu.c Thu Jul 24 17:30:40 2003 +@@ -66,7 +66,9 @@ + #include <stdio.h> + #include <string.h> + #include <ctype.h> +- ++#ifdef __FreeBSD__ ++#include <sys/unistd.h> ++#endif + + #include <sys/types.h> + #include <sys/times.h> +@@ -109,6 +111,9 @@ + #elif defined(ymp) + start = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(CLK_TCK); + start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(CLK_TCK); ++#elif defined(__FreeBSD__) ++ start = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(_SC_CLK_TCK); ++ start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(_SC_CLK_TCK); + #else + start = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(HZ); + start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(HZ); +@@ -121,6 +126,9 @@ + #elif defined(ymp) + *Msecs = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(CLK_TCK) - start; + *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(CLK_TCK) - start_child; ++#elif defined(__FreeBSD__) ++ *Msecs = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(_SC_CLK_TCK) - start; ++ *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(_SC_CLK_TCK) - start_child; + #else + *Msecs = (float)(buffer.tms_utime + buffer.tms_stime) / (float)(HZ) - start; + *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(HZ) - start_child; diff --git a/science/2dhf/pkg-descr b/science/2dhf/pkg-descr new file mode 100644 index 000000000000..90fc46d8cf5d --- /dev/null +++ b/science/2dhf/pkg-descr @@ -0,0 +1,8 @@ +A Numerical Hartree-Fock Program for Diatomic Molecules + +The program finds virtually exact solution of the Hartree-Fock +and Hartree-Fock-Slater equations for diatomic molecules. The +lowest eigenstates of a given irreducible representation and +spin can be obtained. Distributed under GPL. + +WWW: http://staff.csc.fi/~laaksone/Num2d.html diff --git a/science/2dhf/pkg-plist b/science/2dhf/pkg-plist new file mode 100644 index 000000000000..5ad5805d02bf --- /dev/null +++ b/science/2dhf/pkg-plist @@ -0,0 +1,330 @@ +bin/xhf +bin/x2dhf +%%PORTDOCS%%%%DOCSDIR%%/2dhf.pdf +%%PORTDOCS%%%%DOCSDIR%%/users_guide.pdf +%%PORTDOCS%%%%DOCSDIR%%/users_guide/index.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node1.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node2.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node3.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node4.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node5.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node6.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/node7.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/footnode.html +%%PORTDOCS%%%%DOCSDIR%%/users_guide/images.tex +%%PORTDOCS%%%%DOCSDIR%%/users_guide/img3.png +%%PORTDOCS%%%%DOCSDIR%%/users_guide/img20.png 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