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: To Unsubscribe: send mail to majordomo@FreeBSD.org with "unsubscribe freebsd-ports" in the body of the message
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