svn commit: r478163 - in head/science: . multiwfn multiwfn/files

[Yuri Victorovich]

Author: yuri
Date: Sun Aug 26 19:04:07 2018
New Revision: 478163
URL: https://svnweb.freebsd.org/changeset/ports/478163

Log:
  New port: science/multiwfn: Multifunctional wavefunction analysis for quantum chemistry

Added:
  head/science/multiwfn/
  head/science/multiwfn/Makefile   (contents, props changed)
  head/science/multiwfn/distinfo   (contents, props changed)
  head/science/multiwfn/files/
  head/science/multiwfn/files/patch-init_Multiwfn.02   (contents, props changed)
  head/science/multiwfn/pkg-descr   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Sun Aug 26 19:02:27 2018	(r478162)
+++ head/science/Makefile	Sun Aug 26 19:04:07 2018	(r478163)
@@ -126,6 +126,7 @@
     SUBDIR += mpb
     SUBDIR += mpqc
     SUBDIR += mpqc-mpich
+    SUBDIR += multiwfn
     SUBDIR += ncs
     SUBDIR += netcdf
     SUBDIR += netcdf-cxx

Added: head/science/multiwfn/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/multiwfn/Makefile	Sun Aug 26 19:04:07 2018	(r478163)
@@ -0,0 +1,29 @@
+# $FreeBSD$
+
+PORTNAME=	multiwfn
+DISTVERSIONPREFIX=	v
+DISTVERSION=	v3.4.1-0-14
+DISTVERSIONSUFFIX=	-ge873677
+CATEGORIES=	science
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	Multifunctional wavefunction analysis for quantum chemistry
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+LIB_DEPENDS=	libopenblas.so:math/openblas
+RUN_DEPENDS=	bash:shells/bash
+
+USES=		autoreconf gmake fortran shebangfix
+SHEBANG_GLOB=	*.sh
+SHEBANG_FILES=	init/Multiwfn.01
+GNU_CONFIGURE=	yes
+USE_GITHUB=	yes
+GH_ACCOUNT=	stecue
+GH_PROJECT=	gMultiwfn
+
+PLIST_FILES=	bin/Multiwfn \
+		lib/gMultiwfn/Multiwfn
+
+.include <bsd.port.mk>

Added: head/science/multiwfn/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/multiwfn/distinfo	Sun Aug 26 19:04:07 2018	(r478163)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1535307180
+SHA256 (stecue-gMultiwfn-vv3.4.1-0-14-ge873677_GH0.tar.gz) = b16d3361433aa1772377fe630d32b452574fb3319600aac2610d28b5dfd90119
+SIZE (stecue-gMultiwfn-vv3.4.1-0-14-ge873677_GH0.tar.gz) = 28537829

Added: head/science/multiwfn/files/patch-init_Multiwfn.02
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/multiwfn/files/patch-init_Multiwfn.02	Sun Aug 26 19:04:07 2018	(r478163)
@@ -0,0 +1,20 @@
+--- init/Multiwfn.02.orig	2018-08-26 18:32:27 UTC
++++ init/Multiwfn.02
+@@ -3,7 +3,7 @@ EOF
+     echo "Starting Multiwfn with OMP_NUM_THREADS enabled..."
+     if [ x$OMP_NUM_THREADS = 'x' ]
+     then
+-        nCPUs=`cat /proc/cpuinfo |grep processor|wc -l`
++        nCPUs=`sysctl -n hw.ncpu`
+         echo "Warning! OMP_NUM_THREADS not set. As many as $nCPUs threads might be used."
+     fi
+     echo ""
+@@ -20,7 +20,7 @@ else
+         echo "Starting Multiwfn with OMP_NUM_THREADS enabled..."
+         if [ x$OMP_NUM_THREADS = 'x' ]
+         then
+-            nCPUs=`cat /proc/cpuinfo |grep processor|wc -l`
++            nCPUs=`sysctl -n hw.ncpu`
+             echo "Warning! OMP_NUM_THREADS not set. As many as $nCPUs threads might be used."
+         fi
+     fi

Added: head/science/multiwfn/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/multiwfn/pkg-descr	Sun Aug 26 19:04:07 2018	(r478163)
@@ -0,0 +1,10 @@
+Multiwfn is an extremely powerful program for realizing electronic wavefunction
+analysis, which is a key ingredient of quantum chemistry. Multiwfn is free,
+open-source, high-efficient, very user-friendly and flexible, it supports almost
+all of the most important wavefunction analysis methods. 64 bit Windows, Linux
+and Mac OS platforms are supported.
+
+This port represents the GNU fortran-compatible fork of Multiwfn, which is
+normally using the Intel fortran (ifort).
+
+WWW: http://sobereva.com/multiwfn/index.html