New port: science/qwalk: Quantum Monte Carlo package for quantum chemistry computations

svn path=/head/; revision=477701

science/Makefile

@@ -220,6 +220,7 @@
     SUBDIR += qmcpack
     SUBDIR += qtresistors
     SUBDIR += quantum-espresso
+    SUBDIR += qwalk
     SUBDIR += rdkit
     SUBDIR += rmf
     SUBDIR += rubygem-ai4r

science/qwalk/Makefile

@@ -0,0 +1,23 @@
+# $FreeBSD$
+
+PORTNAME=	qwalk
+DISTVERSION=	g20170426
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Quantum Monte Carlo package for quantum chemistry computations
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/../COPYING
+
+USES=		fortran gmake perl5
+USE_GITHUB=	yes
+GH_ACCOUNT=	QWalk
+GH_PROJECT=	mainline
+GH_TAGNAME=	1b7e381
+USE_GNOME=	libxml2
+
+WRKSRC_SUBDIR=	src
+MAKE_ARGS=	INSTALLPATH=${STAGEDIR}${PREFIX}/bin
+
+.include <bsd.port.mk>

science/qwalk/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1534814124
+SHA256 (QWalk-mainline-g20170426-1b7e381_GH0.tar.gz) = 9d5923dd5aed979b4ebd6c37afab4348c2f75edaabc2846584f2f2dfb07178e1
+SIZE (QWalk-mainline-g20170426-1b7e381_GH0.tar.gz) = 980515

science/qwalk/files/patch-make_FreeBSD.mk

@@ -0,0 +1,29 @@
+--- make/FreeBSD.mk.orig	2018-08-21 01:16:34 UTC
++++ make/FreeBSD.mk
+@@ -0,0 +1,26 @@
++######################################################################
++# Compiler definitions for Linux systems
++#  all compiler specific information should be declared here
++
++
++CXX?=c++
++F77?=gfortran
++
++CXXFLAGS += \
++   -funroll-loops -ffast-math \
++  $(INCLUDEPATH) -fomit-frame-pointer
++
++
++DEBUG:= -Wall -DNO_RANGE_CHECKING -DNDEBUG    -DDEBUG_WRITE
++LDFLAGS:= 
++
++HDF_LIBS=-lhdf5
++#HDF_INCLUDE=
++
++XML_LIBS:=$(shell xml2-config --libs)
++XML_INCLUDE:=$(shell xml2-config --cflags)
++
++######################################################################
++# This is the invokation to generate dependencies
++DEPENDMAKER:=c++ -MM  $(INCLUDEPATH)
++

science/qwalk/pkg-descr

@@ -0,0 +1,6 @@
+QWalk is a program developed to perform high accuracy quantum Monte Carlo
+calculations of electronic structure in molecules and solids. It is specifically
+designed as a research vehicle for new algorithms and method developments, as
+well as being able to scale up to large system sizes.
+
+WWW: https://qwalk.github.io/mainline/

science/qwalk/pkg-plist

@@ -0,0 +1,10 @@
+bin/abinit2qmc
+bin/crystal2qmc
+bin/g032qmc
+bin/gamess2qmc
+bin/gamessci2qmc
+bin/gosling
+bin/heg2qmc
+bin/nwchem2qmc
+bin/qwalk
+bin/siesta2qmc