Date: Sun, 26 Aug 2018 19:04:07 +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: r478163 - in head/science: . multiwfn multiwfn/files Message-ID: <201808261904.w7QJ47np027554@repo.freebsd.org>
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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@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
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