From 3f8dc1279c9e087be35982488ff82bea1e0020f8 Mon Sep 17 00:00:00 2001 From: Will Andrews Date: Mon, 11 Jun 2001 03:27:04 +0000 Subject: [PATCH] Add mpqc 1.2.5, the massively parallel quantum computing library and program. PR: 26908 Submitted by: batman --- science/Makefile | 1 + science/mpqc/Makefile | 22 ++++++ science/mpqc/distinfo | 1 + .../mpqc/files/patch-symmetry::pointgrp.cc | 10 +++ science/mpqc/pkg-comment | 1 + science/mpqc/pkg-descr | 22 ++++++ science/mpqc/pkg-plist | 67 +++++++++++++++++++ 7 files changed, 124 insertions(+) create mode 100644 science/mpqc/Makefile create mode 100644 science/mpqc/distinfo create mode 100644 science/mpqc/files/patch-symmetry::pointgrp.cc create mode 100644 science/mpqc/pkg-comment create mode 100644 science/mpqc/pkg-descr create mode 100644 science/mpqc/pkg-plist diff --git a/science/Makefile b/science/Makefile index 84cab0f263df..ee735d44efb8 100644 --- a/science/Makefile +++ b/science/Makefile @@ -1,5 +1,6 @@ # $FreeBSD$ # + SUBDIR += mpqc SUBDIR += chemtool SUBDIR += clhep diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile new file mode 100644 index 000000000000..dd5f36876d2f --- /dev/null +++ b/science/mpqc/Makefile @@ -0,0 +1,22 @@ +# New ports collection makefile for: mpqc +# Date created: 27 April 2001 +# Whom: batman +# +# $FreeBSD$ +# + +PORTNAME= mpqc +PORTVERSION= 1.2.5 +CATEGORIES= science +MASTER_SITES= http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/ + +MAINTAINER= batman@udel.edu + +BUILD_DEPENDS= bison:${PORTSDIR}/devel/bison + +GNU_CONFIGURE= yes +USE_PERL5= yes +USE_GMAKE= yes +ALL_TARGET?= + +.include diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo new file mode 100644 index 000000000000..576c72ca43fd --- /dev/null +++ b/science/mpqc/distinfo @@ -0,0 +1 @@ +MD5 (mpqc-1.2.5.tar.gz) = acc3af0697a2fcd5ccac96ea32591821 diff --git a/science/mpqc/files/patch-symmetry::pointgrp.cc b/science/mpqc/files/patch-symmetry::pointgrp.cc new file mode 100644 index 000000000000..2a5f8722f240 --- /dev/null +++ b/science/mpqc/files/patch-symmetry::pointgrp.cc @@ -0,0 +1,10 @@ +--- src/lib/math/symmetry/pointgrp.cc.orig Wed Feb 21 20:52:39 2001 ++++ src/lib/math/symmetry/pointgrp.cc Fri Apr 27 15:28:50 2001 +@@ -54,6 +54,7 @@ + #include + #include + #include ++#include + + #include + #include diff --git a/science/mpqc/pkg-comment b/science/mpqc/pkg-comment new file mode 100644 index 000000000000..4465ccd8eefc --- /dev/null +++ b/science/mpqc/pkg-comment @@ -0,0 +1 @@ +The massively parallel quantum computing library and program diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr new file mode 100644 index 000000000000..c3a29afa4e15 --- /dev/null +++ b/science/mpqc/pkg-descr @@ -0,0 +1,22 @@ +MPQC is the Massively Parallel Quantum Chemistry Program. It computes +properties of atoms and molecules from first principles using the time +independent Schrodinger equation. It runs on a wide range of architectures +ranging from individual workstations to symmetric multiprocessors to +massively parallel computers. Its design is object oriented, using the C++ +programming language. + +Capabilities + +Closed shell and general restricted open shell Hartree-Fock energies and +gradients + +Second order open shell perturbation theory (OPT2[2]) and Z-averaged +perturbation theory (ZAPT2) energies. + +Second order closed shell Moller-Plesset perturbation theory energies and +gradients. + +Robust internal coordinate geometry optimizer that efficiently optimizes +molecules with many degrees of freedom. + +WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/ diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist new file mode 100644 index 000000000000..f8ef4e58a92a --- /dev/null +++ b/science/mpqc/pkg-plist @@ -0,0 +1,67 @@ +bin/sc-config +bin/mpqc +bin/scpr +bin/scls +lib/basis/3-21PPg.kv +lib/basis/3-21PPgS.kv +lib/basis/3-21g.kv +lib/basis/3-21gS.kv +lib/basis/4-31g.kv +lib/basis/4-31gS.kv +lib/basis/4-31gSS.kv +lib/basis/6-311PPgL2d_2pR.kv +lib/basis/6-311PPgL3df_3pdR.kv +lib/basis/6-311PPgSS.kv +lib/basis/6-311g.kv +lib/basis/6-311gL2df_2pdR.kv +lib/basis/6-311gS.kv +lib/basis/6-311gSS.kv +lib/basis/6-31PPg.kv +lib/basis/6-31PPgS.kv +lib/basis/6-31PPgSS.kv +lib/basis/6-31PgS.kv +lib/basis/6-31g.kv +lib/basis/6-31gS.kv +lib/basis/6-31gSS.kv +lib/basis/aug-cc-pcv5z.kv +lib/basis/aug-cc-pcvdz.kv +lib/basis/aug-cc-pcvqz.kv +lib/basis/aug-cc-pcvtz.kv +lib/basis/aug-cc-pv5z.kv +lib/basis/aug-cc-pv6z.kv +lib/basis/aug-cc-pvdz.kv +lib/basis/aug-cc-pvqz.kv +lib/basis/aug-cc-pvtz.kv +lib/basis/cc-pcv5z.kv +lib/basis/cc-pcvdz.kv +lib/basis/cc-pcvqz.kv +lib/basis/cc-pcvtz.kv +lib/basis/cc-pv5z.kv +lib/basis/cc-pv6z.kv +lib/basis/cc-pvdz.kv +lib/basis/cc-pvqz.kv +lib/basis/cc-pvtz.kv +lib/basis/dz_LdunningR.kv +lib/basis/dzp_LdunningR.kv +lib/basis/dzp_P_diffuse_LdunningR.kv +lib/basis/midi_LhuzinagaR.kv +lib/basis/sto-2g.kv +lib/basis/mini_LhuzinagaR.kv +lib/basis/mini_LscaledR.kv +lib/basis/nasa_ames_ano.kv +lib/basis/sto-3g.kv +lib/basis/sto-3gS.kv +lib/basis/sto-6g.kv +lib/basis/tz_LdunningR.kv +lib/elisp/SC.el +lib/elisp/compile.el +lib/elisp/keyval.el +lib/elisp/mpqc.el +lib/perl/Molecule.pm +lib/perl/QCParse.pm +lib/perl/QCResult.pm +lib/atominfo.kv +lib/magic +@dirrm lib/basis +@dirrm lib/elisp +@dirrm lib/perl