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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
This commit is contained in:
Johannes M Dieterich
parent
1eb5560d8b
commit
d659563a0a
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=439921
@ -63,6 +63,7 @@
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SUBDIR += hdf5
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SUBDIR += hdf5-18
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SUBDIR += hs-bio
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SUBDIR += iboview
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SUBDIR += isaac-cfd
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SUBDIR += jstrack
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SUBDIR += kalzium
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39
science/iboview/Makefile
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39
science/iboview/Makefile
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@ -0,0 +1,39 @@
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# Created by: Johannes Dieterich <jmd@FreeBSD.org>
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# $FreeBSD$
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PORTNAME= iboview
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PORTVERSION= 20150427
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CATEGORIES= science
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MASTER_SITES= http://www.iboview.org/bin/
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DISTNAME= ibo-view.20150427
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MAINTAINER= jmd@FreeBSD.org
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COMMENT= Program for analyzing molecular electronic structure
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LICENSE= GPLv3
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LICENSE_FILE= ${WRKSRC}/LICENSE
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BUILD_DEPENDS= qt5-buildtools>=0:devel/qt5-buildtools \
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libGLU>=0:graphics/libGLU \
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boost-libs>=0:devel/boost-libs
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LIB_DEPENDS= libgcc_s.so:lang/gcc \
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libGL.so:graphics/libGL
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RUN_DEPENDS= libGLU>=0:graphics/libGLU \
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boost-libs>=0:devel/boost-libs
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ONLY_FOR_ARCHS= amd64
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ONLY_FOR_ARCHS_REASON_amd64= only builds and is supported on amd64
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USES= tar:bz2 qmake:outsource blaslapack:openblas
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USE_QT5= core gui widgets opengl script svg
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PLIST_FILES= bin/iboview
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post-patch:
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${REINPLACE_CMD} -e 's|%%_GCC_RUNTIME%%|${LOCALBASE}/lib/gcc${GCC_DEFAULT}|g' \
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${WRKSRC}/main.pro
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do-install:
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${INSTALL_PROGRAM} ${BUILD_WRKSRC}/iboview ${STAGEDIR}${PREFIX}/bin
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.include <bsd.port.mk>
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3
science/iboview/distinfo
Normal file
3
science/iboview/distinfo
Normal file
@ -0,0 +1,3 @@
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TIMESTAMP = 1493172588
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SHA256 (ibo-view.20150427.tar.bz2) = 2a67b7c82ba957d016eef202453bdfc2278d5752dc7000b4b809812bd7945aed
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SIZE (ibo-view.20150427.tar.bz2) = 5169203
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43
science/iboview/files/patch-main.pro
Normal file
43
science/iboview/files/patch-main.pro
Normal file
@ -0,0 +1,43 @@
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--- main.pro.orig 2015-04-27 21:30:39 UTC
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+++ main.pro
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@@ -1,5 +1,5 @@
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# /usr/bin/qmake-qt4 -o Makefile main.pro && make -j 4
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-MKLDIR = $$(MKLROOT)
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+#MKLDIR = $$(MKLROOT)
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# MKLDIR = /opt/intel/composerxe/mkl
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# ^- FIXME: adjust path of MKL here if MKLROOT environment variable is not set.
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# (e.g.,
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@@ -8,8 +8,9 @@ MKLDIR = $$(MKLROOT)
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# LIBS += -L$$MKLDIR/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_lapack -Wl,-rpath,$$MKLDIR/lib/em64t
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# LIBS += -L$$MKLDIR/lib/intel64 -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64
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-LIBS += -L$$MKLDIR/lib/intel64 -fopenmp -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64
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+#LIBS += -L$$MKLDIR/lib/intel64 -fopenmp -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,-rpath,$$MKLDIR/lib/intel64
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# LIBS += -LC:\Users\cgk\Develop\Libraries\OpenBLAS\bin -lopenblas
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+LIBS += -Wl,-rpath=%%_GCC_RUNTIME%% %%_GCC_RUNTIME%%/libgcc_s.so -lopenblas
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# MICROSCF = ../wmme
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@@ -52,14 +53,14 @@ HEADERS += $$GL/glew.h $$GL/glxew.h $$GL/wglew.h
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# from.)
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# OpenMP
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-msvc {
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- QMAKE_CXXFLAGS += /openmp
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- QMAKE_LFLAGS += /openmp
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-}
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-!msvc {
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- QMAKE_CXXFLAGS += -fopenmp
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- QMAKE_LFLAGS += -fopenmp
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-}
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+#msvc {
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+# QMAKE_CXXFLAGS += /openmp
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+# QMAKE_LFLAGS += /openmp
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+#}
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+#!msvc {
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+# QMAKE_CXXFLAGS += -fopenmp
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+# QMAKE_LFLAGS += -fopenmp
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+#}
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# ^- warning: need to replace all OpenMP loop variables by "int". Otherwise won't work
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# in vc or gcc <= 4.4 (unsigned integral types only allowed since OpenMP 3.0... wtf
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# were they thinking?!)
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10
science/iboview/files/patch-src_Common_CxNumpyArray.cpp
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10
science/iboview/files/patch-src_Common_CxNumpyArray.cpp
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@ -0,0 +1,10 @@
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--- src/Common/CxNumpyArray.cpp.orig 2015-04-27 21:30:38 UTC
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+++ src/Common/CxNumpyArray.cpp
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@@ -22,6 +22,7 @@
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*/
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#include <stdint.h>
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+#include <string>
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#include "CxNumpyArray.h"
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#ifdef _MSC_VER
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10
science/iboview/files/patch-src_Common_CxStorageDevice.h
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10
science/iboview/files/patch-src_Common_CxStorageDevice.h
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@ -0,0 +1,10 @@
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--- src/Common/CxStorageDevice.h.orig 2017-04-30 20:26:11 UTC
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+++ src/Common/CxStorageDevice.h
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@@ -26,6 +26,7 @@
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#include <vector>
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#include <map>
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+#include <stdlib.h>
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#include "CxTypes.h"
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namespace ct {
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7
science/iboview/pkg-descr
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7
science/iboview/pkg-descr
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@ -0,0 +1,7 @@
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Program for analyzing molecular electronic structure
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Iboview can visualize electronic structure from first-principles DFT,
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in terms of intuitive concepts (partial charges, bond orders,
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bond orbitals), even in systems with complex or unusual bonding.
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WWW: http://www.iboview.org/
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