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Date:      Sat, 28 Apr 2001 00:05:17 -0400 (EDT)
From:      Ken Ayers <batman@UDel.Edu>
To:        <FreeBSD-gnats-submit@freebsd.org>
Subject:   ports/26908: New Port: mpqc a quantum chemistry program
Message-ID:  <Pine.SOL.4.32.0104280002370.29466-100000@copland.udel.edu>

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>Number:         26908
>Category:       ports
>Synopsis:       New Port: mpqc a quantum chemistry program
>Confidential:   no
>Severity:       non-critical
>Priority:       low
>Responsible:    freebsd-ports
>State:          open
>Quarter:        
>Keywords:       
>Date-Required:
>Class:          change-request
>Submitter-Id:   current-users
>Arrival-Date:   Fri Apr 27 21:10:02 PDT 2001
>Closed-Date:
>Last-Modified:
>Originator:     Kenneth Ayers
>Release:        FreeBSD 4.3-STABLE i386
>Organization:
>Environment:
System: FreeBSD host107-45.student 4.3-STABLE FreeBSD 4.3-STABLE #9: Sat
Apr 21 16:50:07 EDT 2001
batman@host107-45.student:/usr/obj/usr/src/sys/BATKERNEL i386


>Description:
# This is a shell archive.  Save it in a file, remove anything before
# this line, and then unpack it by entering "sh file".  Note, it may
# create directories; files and directories will be owned by you and
# have default permissions.
#
# This archive contains:
#
#	mpqc
#	mpqc/Makefile
#	mpqc/distinfo
#	mpqc/pkg-comment
#	mpqc/pkg-descr
#	mpqc/pkg-plist
#	mpqc/files
#	mpqc/files/patch-a
#
echo c - mpqc
mkdir -p mpqc > /dev/null 2>&1
echo x - mpqc/Makefile
sed 's/^X//' >mpqc/Makefile << 'END-of-mpqc/Makefile'
X# New ports collection makefile for:   mpqc
X# Date created:        27 April 2001
X# Whom:                batman
X#
X# $FreeBSD$
X#
X
XPORTNAME=      mpqc
XPORTVERSION=   1.2.5
XCATEGORIES=    science
XMASTER_SITES=  http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
X
XMAINTAINER=    batman@udel.edu
X
XBUILD_DEPENDS= bison:${PORTSDIR}/devel/bison
X
XGNU_CONFIGURE= yes
XUSE_PERL5=     yes
XUSE_GMAKE=     yes
XALL_TARGET?=
X
X.include <bsd.port.mk>
END-of-mpqc/Makefile
echo x - mpqc/distinfo
sed 's/^X//' >mpqc/distinfo << 'END-of-mpqc/distinfo'
XMD5 (mpqc-1.2.5.tar.gz) = acc3af0697a2fcd5ccac96ea32591821
END-of-mpqc/distinfo
echo x - mpqc/pkg-comment
sed 's/^X//' >mpqc/pkg-comment << 'END-of-mpqc/pkg-comment'
XThe massively parallel quantum computing library and program
END-of-mpqc/pkg-comment
echo x - mpqc/pkg-descr
sed 's/^X//' >mpqc/pkg-descr << 'END-of-mpqc/pkg-descr'
XMPQC is the Massively Parallel Quantum Chemistry Program. It computes
Xproperties of atoms and molecules from first principles using the time
Xindependent Schrodinger equation. It runs on a wide range of
architectures
Xranging from individual workstations to symmetric multiprocessors to
massively
Xparallel computers. Its design is object oriented, using the C++
programming
Xlanguage.
X
XCapabilities
X
XClosed shell and general restricted open shell Hartree-Fock energies and
Xgradients
X
XSecond order open shell perturbation theory (OPT2[2]) and Z-averaged
Xperturbation theory (ZAPT2) energies.
X
XSecond order closed shell Moller-Plesset perturbation theory energies and
Xgradients.
X
XRobust internal coordinate geometry optimizer that efficiently optimizes
Xmolecules with many degrees of freedom.
X
XWWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
END-of-mpqc/pkg-descr
echo x - mpqc/pkg-plist
sed 's/^X//' >mpqc/pkg-plist << 'END-of-mpqc/pkg-plist'
Xbin/sc-config
Xbin/mpqc
Xbin/scpr
Xbin/scls
Xlib/basis/3-21PPg.kv
Xlib/basis/3-21PPgS.kv
Xlib/basis/3-21g.kv
Xlib/basis/3-21gS.kv
Xlib/basis/4-31g.kv
Xlib/basis/4-31gS.kv
Xlib/basis/4-31gSS.kv
Xlib/basis/6-311PPgL2d_2pR.kv
Xlib/basis/6-311PPgL3df_3pdR.kv
Xlib/basis/6-311PPgSS.kv
Xlib/basis/6-311g.kv
Xlib/basis/6-311gL2df_2pdR.kv
Xlib/basis/6-311gS.kv
Xlib/basis/6-311gSS.kv
Xlib/basis/6-31PPg.kv
Xlib/basis/6-31PPgS.kv
Xlib/basis/6-31PPgSS.kv
Xlib/basis/6-31PgS.kv
Xlib/basis/6-31g.kv
Xlib/basis/6-31gS.kv
Xlib/basis/6-31gSS.kv
Xlib/basis/aug-cc-pcv5z.kv
Xlib/basis/aug-cc-pcvdz.kv
Xlib/basis/aug-cc-pcvqz.kv
Xlib/basis/aug-cc-pcvtz.kv
Xlib/basis/aug-cc-pv5z.kv
Xlib/basis/aug-cc-pv6z.kv
Xlib/basis/aug-cc-pvdz.kv
Xlib/basis/aug-cc-pvqz.kv
Xlib/basis/aug-cc-pvtz.kv
Xlib/basis/cc-pcv5z.kv
Xlib/basis/cc-pcvdz.kv
Xlib/basis/cc-pcvqz.kv
Xlib/basis/cc-pcvtz.kv
Xlib/basis/cc-pv5z.kv
Xlib/basis/cc-pv6z.kv
Xlib/basis/cc-pvdz.kv
Xlib/basis/cc-pvqz.kv
Xlib/basis/cc-pvtz.kv
Xlib/basis/dz_LdunningR.kv
Xlib/basis/dzp_LdunningR.kv
Xlib/basis/dzp_P_diffuse_LdunningR.kv
Xlib/basis/midi_LhuzinagaR.kv
Xlib/basis/sto-2g.kv
Xlib/basis/mini_LhuzinagaR.kv
Xlib/basis/mini_LscaledR.kv
Xlib/basis/nasa_ames_ano.kv
Xlib/basis/sto-3g.kv
Xlib/basis/sto-3gS.kv
Xlib/basis/sto-6g.kv
Xlib/basis/tz_LdunningR.kv
Xlib/elisp/SC.el
Xlib/elisp/compile.el
Xlib/elisp/keyval.el
Xlib/elisp/mpqc.el
Xlib/perl/Molecule.pm
Xlib/perl/QCParse.pm
Xlib/perl/QCResult.pm
Xlib/atominfo.kv
Xlib/magic
X@dirrm lib/basis
X@dirrm lib/elisp
X@dirrm lib/perl
END-of-mpqc/pkg-plist
echo c - mpqc/files
mkdir -p mpqc/files > /dev/null 2>&1
echo x - mpqc/files/patch-a
sed 's/^X//' >mpqc/files/patch-a << 'END-of-mpqc/files/patch-a'
X--- src/lib/math/symmetry/pointgrp.cc.orig	Wed Feb 21 20:52:39 2001
X+++ src/lib/math/symmetry/pointgrp.cc	Fri Apr 27 15:28:50 2001
X@@ -54,6 +54,7 @@
X #include <string.h>
X #include <ctype.h>
X #include <math.h>
X+#include <float.h>
X
X #include <util/misc/formio.h>
X #include <util/state/stateio.h>
END-of-mpqc/files/patch-a
exit



>How-To-Repeat:
>Fix:
>Release-Note:
>Audit-Trail:
>Unformatted:

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