Date: Tue, 21 Aug 2018 04:31:20 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r477701 - in head/science: . qwalk qwalk/files Message-ID: <201808210431.w7L4VKvi057586@repo.freebsd.org>
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Author: yuri Date: Tue Aug 21 04:31:19 2018 New Revision: 477701 URL: https://svnweb.freebsd.org/changeset/ports/477701 Log: New port: science/qwalk: Quantum Monte Carlo package for quantum chemistry computations Added: head/science/qwalk/ head/science/qwalk/Makefile (contents, props changed) head/science/qwalk/distinfo (contents, props changed) head/science/qwalk/files/ head/science/qwalk/files/patch-make_FreeBSD.mk (contents, props changed) head/science/qwalk/pkg-descr (contents, props changed) head/science/qwalk/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue Aug 21 04:28:27 2018 (r477700) +++ head/science/Makefile Tue Aug 21 04:31:19 2018 (r477701) @@ -220,6 +220,7 @@ SUBDIR += qmcpack SUBDIR += qtresistors SUBDIR += quantum-espresso + SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r Added: head/science/qwalk/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qwalk/Makefile Tue Aug 21 04:31:19 2018 (r477701) @@ -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> Added: head/science/qwalk/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qwalk/distinfo Tue Aug 21 04:31:19 2018 (r477701) @@ -0,0 +1,3 @@ +TIMESTAMP = 1534814124 +SHA256 (QWalk-mainline-g20170426-1b7e381_GH0.tar.gz) = 9d5923dd5aed979b4ebd6c37afab4348c2f75edaabc2846584f2f2dfb07178e1 +SIZE (QWalk-mainline-g20170426-1b7e381_GH0.tar.gz) = 980515 Added: head/science/qwalk/files/patch-make_FreeBSD.mk ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qwalk/files/patch-make_FreeBSD.mk Tue Aug 21 04:31:19 2018 (r477701) @@ -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) ++ Added: head/science/qwalk/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qwalk/pkg-descr Tue Aug 21 04:31:19 2018 (r477701) @@ -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/ Added: head/science/qwalk/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qwalk/pkg-plist Tue Aug 21 04:31:19 2018 (r477701) @@ -0,0 +1,10 @@ +bin/abinit2qmc +bin/crystal2qmc +bin/g032qmc +bin/gamess2qmc +bin/gamessci2qmc +bin/gosling +bin/heg2qmc +bin/nwchem2qmc +bin/qwalk +bin/siesta2qmc
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