svn commit: r477701 - in head/science: . qwalk qwalk/files
Yuri Victorovich
yuri at FreeBSD.org
Tue Aug 21 04:31:22 UTC 2018
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 at 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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