Date: Tue, 2 May 2017 02:46:42 +0000 (UTC) From: Johannes M Dieterich <jmd@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r439921 - in head/science: . iboview iboview/files Message-ID: <201705020246.v422kgHt003798@repo.freebsd.org>
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Author: jmd Date: Tue May 2 02:46:41 2017 New Revision: 439921 URL: https://svnweb.freebsd.org/changeset/ports/439921 Log: science/iboview: new port. iboview is an advanced program for analyzing molecular electronic structure. Reviewed by: swills (mentor) Approved by: swills (mentor) Differential Revision: https://reviews.freebsd.org/D10553 Added: head/science/iboview/ head/science/iboview/Makefile (contents, props changed) head/science/iboview/distinfo (contents, props changed) head/science/iboview/files/ head/science/iboview/files/patch-main.pro (contents, props changed) head/science/iboview/files/patch-src_Common_CxNumpyArray.cpp (contents, props changed) head/science/iboview/files/patch-src_Common_CxStorageDevice.h (contents, props changed) head/science/iboview/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue May 2 02:45:50 2017 (r439920) +++ head/science/Makefile Tue May 2 02:46:41 2017 (r439921) @@ -63,6 +63,7 @@ SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += hs-bio + SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jstrack SUBDIR += kalzium Added: head/science/iboview/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/Makefile Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,39 @@ +# Created by: Johannes Dieterich <jmd@FreeBSD.org> +# $FreeBSD$ + +PORTNAME= iboview +PORTVERSION= 20150427 +CATEGORIES= science +MASTER_SITES= http://www.iboview.org/bin/ +DISTNAME= ibo-view.20150427 + +MAINTAINER= jmd@FreeBSD.org +COMMENT= Program for analyzing molecular electronic structure + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= qt5-buildtools>=0:devel/qt5-buildtools \ + libGLU>=0:graphics/libGLU \ + boost-libs>=0:devel/boost-libs +LIB_DEPENDS= libgcc_s.so:lang/gcc \ + libGL.so:graphics/libGL +RUN_DEPENDS= libGLU>=0:graphics/libGLU \ + boost-libs>=0:devel/boost-libs + +ONLY_FOR_ARCHS= amd64 +ONLY_FOR_ARCHS_REASON_amd64= only builds and is supported on amd64 + +USES= tar:bz2 qmake:outsource blaslapack:openblas +USE_QT5= core gui widgets opengl script svg + +PLIST_FILES= bin/iboview + +post-patch: + ${REINPLACE_CMD} -e 's|%%_GCC_RUNTIME%%|${LOCALBASE}/lib/gcc${GCC_DEFAULT}|g' \ + ${WRKSRC}/main.pro + +do-install: + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/iboview ${STAGEDIR}${PREFIX}/bin + +.include <bsd.port.mk> Added: head/science/iboview/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/distinfo Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,3 @@ +TIMESTAMP = 1493172588 +SHA256 (ibo-view.20150427.tar.bz2) = 2a67b7c82ba957d016eef202453bdfc2278d5752dc7000b4b809812bd7945aed +SIZE (ibo-view.20150427.tar.bz2) = 5169203 Added: head/science/iboview/files/patch-main.pro ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/files/patch-main.pro Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,43 @@ +--- main.pro.orig 2015-04-27 21:30:39 UTC ++++ main.pro +@@ -1,5 +1,5 @@ + # /usr/bin/qmake-qt4 -o Makefile main.pro && make -j 4 +-MKLDIR = $$(MKLROOT) ++#MKLDIR = $$(MKLROOT) + # MKLDIR = /opt/intel/composerxe/mkl + # ^- FIXME: adjust path of MKL here if MKLROOT environment variable is not set. + # (e.g., +@@ -8,8 +8,9 @@ MKLDIR = $$(MKLROOT) + + # LIBS += -L$$MKLDIR/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_lapack -Wl,-rpath,$$MKLDIR/lib/em64t + # LIBS += -L$$MKLDIR/lib/intel64 -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64 +-LIBS += -L$$MKLDIR/lib/intel64 -fopenmp -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64 ++#LIBS += -L$$MKLDIR/lib/intel64 -fopenmp -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64 + # LIBS += -LC:\Users\cgk\Develop\Libraries\OpenBLAS\bin -lopenblas ++LIBS += -Wl,-rpath=%%_GCC_RUNTIME%% %%_GCC_RUNTIME%%/libgcc_s.so -lopenblas + + # MICROSCF = ../wmme + +@@ -52,14 +53,14 @@ HEADERS += $$GL/glew.h $$GL/glxew.h $$GL/wglew.h + # from.) + + # OpenMP +-msvc { +- QMAKE_CXXFLAGS += /openmp +- QMAKE_LFLAGS += /openmp +-} +-!msvc { +- QMAKE_CXXFLAGS += -fopenmp +- QMAKE_LFLAGS += -fopenmp +-} ++#msvc { ++# QMAKE_CXXFLAGS += /openmp ++# QMAKE_LFLAGS += /openmp ++#} ++#!msvc { ++# QMAKE_CXXFLAGS += -fopenmp ++# QMAKE_LFLAGS += -fopenmp ++#} + # ^- warning: need to replace all OpenMP loop variables by "int". Otherwise won't work + # in vc or gcc <= 4.4 (unsigned integral types only allowed since OpenMP 3.0... wtf + # were they thinking?!) Added: head/science/iboview/files/patch-src_Common_CxNumpyArray.cpp ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/files/patch-src_Common_CxNumpyArray.cpp Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,10 @@ +--- src/Common/CxNumpyArray.cpp.orig 2015-04-27 21:30:38 UTC ++++ src/Common/CxNumpyArray.cpp +@@ -22,6 +22,7 @@ + */ + + #include <stdint.h> ++#include <string> + #include "CxNumpyArray.h" + + #ifdef _MSC_VER Added: head/science/iboview/files/patch-src_Common_CxStorageDevice.h ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/files/patch-src_Common_CxStorageDevice.h Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,10 @@ +--- src/Common/CxStorageDevice.h.orig 2017-04-30 20:26:11 UTC ++++ src/Common/CxStorageDevice.h +@@ -26,6 +26,7 @@ + + #include <vector> + #include <map> ++#include <stdlib.h> + #include "CxTypes.h" + + namespace ct { Added: head/science/iboview/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/iboview/pkg-descr Tue May 2 02:46:41 2017 (r439921) @@ -0,0 +1,7 @@ +Program for analyzing molecular electronic structure + +Iboview can visualize electronic structure from first-principles DFT, +in terms of intuitive concepts (partial charges, bond orders, +bond orbitals), even in systems with complex or unusual bonding. + +WWW: http://www.iboview.org/
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