New port: science/qbox: First-principles molecular dynamics code

svn path=/head/; revision=478522

science/Makefile

@@ -223,6 +223,7 @@
     SUBDIR += pybrain
     SUBDIR += pycdf
     SUBDIR += pynn
+    SUBDIR += qbox
     SUBDIR += qcl
     SUBDIR += qmcpack
     SUBDIR += qtresistors

science/qbox/Makefile

@@ -0,0 +1,42 @@
+# $FreeBSD$
+
+PORTNAME=	qbox
+DISTVERSIONPREFIX=	rel
+DISTVERSION=	1_65_0
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	First-principles molecular dynamics code
+
+LICENSE=	GPLv2
+
+LIB_DEPENDS=	libblas.so:math/blas \
+		libcurl.so:ftp/curl \
+		libfftw3.so:math/fftw3 \
+		libgcc_s.so:lang/gcc7 \
+		liblapack.so:math/lapack \
+		libmpich.so:net/mpich2 \
+		libscalapack.so:math/scalapack \
+		libuuid.so:misc/e2fsprogs-libuuid \
+		libxerces-c.so:textproc/xerces-c3
+
+USES=		gmake iconv:wchar_t localbase:ldflags
+USE_GITHUB=	yes
+GH_ACCOUNT=	qboxcode
+GH_PROJECT=	qbox-public
+ALL_TARGET=	qb
+
+WRKSRC_SUBDIR=	src
+
+MAKE_ARGS=	TARGET=freebsd
+LDFLAGS+=	-Wl,-rpath=${LOCALBASE}/lib/gcc${GCC_DEFAULT} ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so
+
+PLIST_FILES=	bin/qb
+
+post-extract:
+	@${SED} -e 's|%%LOCALBASE%%|${LOCALBASE}|; s|%%CXXFLAGS%%|${CXXFLAGS}|; s|%%LDFLAGS%%|${LDFLAGS}|' < ${FILESDIR}/freebsd.mk.in > ${WRKSRC}/freebsd.mk
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/qb ${STAGEDIR}${PREFIX}/bin
+
+.include <bsd.port.mk>

science/qbox/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1535696295
+SHA256 (qboxcode-qbox-public-rel1_65_0_GH0.tar.gz) = b31308e604ee00ffbf35ac41295900278b598640551a60879ea69da810c488bc
+SIZE (qboxcode-qbox-public-rel1_65_0_GH0.tar.gz) = 667533

science/qbox/files/freebsd.mk.in

@@ -0,0 +1,43 @@
+#
+# Copyright (c) 2014 The Regents of the University of California
+#
+# This file is part of Qbox
+#
+# Qbox is distributed under the terms of the GNU General Public License
+# as published by the Free Software Foundation, either version 2 of
+# the License, or (at your option) any later version.
+# See the file COPYING in the root directory of this distribution
+# or <http://www.gnu.org/licenses/>.
+#
+#-------------------------------------------------------------------------------
+#
+#  macosx_openmpi.mk
+#
+#-------------------------------------------------------------------------------
+#
+ PLT=FreeBSD
+#-------------------------------------------------------------------------------
+ SCALAPACKDIR=%%LOCALBASE%%/lib
+ LAPACKDIR=%%LOCALBASE%%/lib
+ BLASDIR=%%LOCALBASE%%/lib
+
+ PLTOBJECTS = readTSC.o
+
+ LD=$(CXX)
+
+ PLTFLAGS += -DIA32 -DUSE_MPI -DUSE_FFTW3 -D_LARGEFILE_SOURCE \
+             -D_FILE_OFFSET_BITS=64 -DADD_ \
+             -DAPP_NO_THREADS -DXML_USE_NO_THREADS -DUSE_XERCES -DXERCESC_3 \
+             -DSCALAPACK -DUSE_UUID
+
+ INCLUDE = -I$(FFTWDIR)
+
+ CXXFLAGS= %%CXXFLAGS%% -Wunused -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
+
+ LIBPATH = -L$(SCALAPACKDIR) -L$(LAPACKDIR) -L$(BLASDIR)
+
+ LIBS =  -lfftw3 -lscalapack -llapack -lblas -lm \
+         -lxerces-c -lpthread -lmpichcxx -lstdc++ -lcurl -liconv -luuid -lmpich
+
+ LDFLAGS = %%LDFLAGS%% $(LIBPATH) $(LIBS)
+#-------------------------------------------------------------------------------

science/qbox/pkg-descr

@@ -0,0 +1,7 @@
+Qbox is a C++/MPI scalable parallel implementation of first-principles molecular
+dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is
+designed for operation on large parallel computers.
+
+Qbox is developed in Gygi Research Group at UC Davis.
+
+WWW: http://qboxcode.org/