Index: head/science/ghemical/Makefile =================================================================== --- head/science/ghemical/Makefile (revision 478258) +++ head/science/ghemical/Makefile (revision 478259) @@ -1,46 +1,46 @@ # Created by: Nakata Maho # $FreeBSD$ PORTNAME= ghemical PORTVERSION= 3.0.0 -PORTREVISION= 15 +PORTREVISION= 16 CATEGORIES= science MASTER_SITES= http://bioinformatics.org/ghemical/download/%SUBDIR%/ MASTER_SITE_SUBDIR= release20111012 current MAINTAINER= yuri@FreeBSD.org COMMENT= Computational chemistry software package LICENSE= GPLv2+ LICENSE_FILE= ${WRKSRC}/COPYING LIB_DEPENDS= libblas.so:math/blas \ libfontconfig.so:x11-fonts/fontconfig \ libfreetype.so:print/freetype2 \ libghemical.so:science/libghemical \ libgtkglext-x11-1.0.so:x11-toolkits/gtkglext \ libint.so:science/libint \ liblapack.so:math/lapack \ liboglappth.so:science/liboglappth \ libopenbabel.so:science/openbabel \ libmopac7.so:biology/mopac \ libmpqc.so:science/mpqc RUN_DEPENDS= xdg-open:devel/xdg-utils USES= fortran gettext gmake pathfix pkgconfig GNU_CONFIGURE= yes CONFIGURE_ARGS= --enable-gtk --enable-threads --enable-openbabel USE_GNOME= cairo gdkpixbuf2 gtk20 libglade2 intltool pangox-compat USE_GL= gl glu USE_XORG= x11 CPPFLAGS+= -I${LOCALBASE}/include CXXFLAGS+= -Wno-c++11-narrowing # prevent build errors: non-constant-expression cannot be narrowed from type 'double' to 'fGL' (aka 'float') PLIST_SUB= GHEMICAL_VERSION="${PORTVERSION}" post-patch: @${REINPLACE_CMD} -e \ 's|"mozilla "|"xdg-open "|' ${WRKSRC}/src/gtk_app.cpp .include Index: head/science/libghemical/Makefile =================================================================== --- head/science/libghemical/Makefile (revision 478258) +++ head/science/libghemical/Makefile (revision 478259) @@ -1,46 +1,46 @@ # Created by: Nakata Maho # $FreeBSD$ PORTNAME= libghemical PORTVERSION= 3.0.0 -PORTREVISION= 12 +PORTREVISION= 13 CATEGORIES= science MASTER_SITES= http://bioinformatics.org/ghemical/download/release20111012/ \ http://bioinformatics.org/ghemical/download/current/ MAINTAINER= yuri@FreeBSD.org COMMENT= Support libraries of science/ghemical port LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/COPYING BUILD_DEPENDS= obabel:science/openbabel \ intltool-update:textproc/intltool \ ld:devel/binutils LIB_DEPENDS= libblas.so:math/blas \ libint.so:science/libint \ libf2c.so:lang/f2c \ liblapack.so:math/lapack \ libmpqc.so:science/mpqc USES= fortran gettext gmake pathfix pkgconfig libtool USE_GL= gl GNU_CONFIGURE= yes USE_LDCONFIG= yes CONFIGURE_ENV= LD_PRELOAD=${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so # workaround: otherwise configure fails CONFIGURE_ARGS+= --enable-mpqc CPPFLAGS+= -I${LOCALBASE}/include LDFLAGS+= -L${LOCALBASE}/lib -lSCbasis -lSCcints -lSCclass \ -lSCcontainer -lSCdft -lSCgroup -lSCintv3 -lSCisosurf \ -lSCkeyval -lSCmbpt -lSCmbptr12 -lSCmisc -lSCmolecule \ -lSCoint3 -lSCoptimize -lSCoptions -lSCpsi -lSCref \ -lSCrender -lSCscf -lSCscmat -lSCsolvent -lSCstate \ -lSCsymmetry -lSCwfn \ -lgfortran -lpthread -lblas -llapack CXXFLAGS+= -Wno-c++11-narrowing # fix errors like error: non-constant-expression cannot be narrowed from type 'double' to 'fGL' PLIST_SUB= LIBGHEMICAL_VERSION="${PORTVERSION}" INSTALL_TARGET= install-strip .include Index: head/science/libint/Makefile =================================================================== --- head/science/libint/Makefile (revision 478258) +++ head/science/libint/Makefile (revision 478259) @@ -1,45 +1,37 @@ # Created by: NAKATA, Maho # $FreeBSD$ PORTNAME= libint DISTVERSIONPREFIX= release- -DISTVERSION= 1-1-6 -PORTREVISION= 8 +DISTVERSION= 1-2-1 CATEGORIES= science -MAINTAINER= ports@FreeBSD.org +MAINTAINER= yuri@FreeBSD.org COMMENT= Evaluate the integrals in modern atomic and molecular theory LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/LICENSE +USES= autoreconf:build gmake libtool USE_GITHUB= yes GH_ACCOUNT= evaleev - -# USE_GCC=yes is required because libint is used with mpqc which is built -# by gfortran (via USES=fortran) and these two libraries each try to pull -# in libgcc_s.so which fails if it's different versions. Forcing this port -# to build with the default version of GCC as well resolves the conflict -# that manifests in the science/libghemical port. -USES= autoreconf:build gmake libtool perl5 -USE_GCC= yes USE_LDCONFIG= yes ALL_TARGET= default GNU_CONFIGURE= yes -CONFIGURE_ARGS= --enable-shared --with-cc-optflags="${CFLAGS}" \ +CONFIGURE_ARGS= --enable-shared --disable-static --with-cc-optflags="${CFLAGS}" \ --with-cxx-optflags="${CXXFLAGS}" post-patch: @${REINPLACE_CMD} -e 's| -rpath|${LDFLAGS} -rpath|g' \ ${WRKSRC}/src/lib/MakeVars.in pre-configure: # Cannot run autoheader so cannot use autoreconf. - @(cd ${WRKSRC} && ${LOCALBASE}/bin/libtoolize -c -f \ - && ${LOCALBASE}/bin/aclocal && ${LOCALBASE}/bin/autoconf) + @cd ${WRKSRC} && ${LOCALBASE}/bin/libtoolize -c -f \ + && ${LOCALBASE}/bin/aclocal && ${LOCALBASE}/bin/autoconf post-install: - ${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so + @${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so .include Index: head/science/libint/distinfo =================================================================== --- head/science/libint/distinfo (revision 478258) +++ head/science/libint/distinfo (revision 478259) @@ -1,2 +1,3 @@ -SHA256 (evaleev-libint-release-1-1-6_GH0.tar.gz) = f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6 -SIZE (evaleev-libint-release-1-1-6_GH0.tar.gz) = 256404 +TIMESTAMP = 1535407045 +SHA256 (evaleev-libint-release-1-2-1_GH0.tar.gz) = fe5900c98d6adfeadb69cecee9895548ef69b5464f9c2cfb85bd315cf349f3a4 +SIZE (evaleev-libint-release-1-2-1_GH0.tar.gz) = 298356 Index: head/science/libint/pkg-descr =================================================================== --- head/science/libint/pkg-descr (revision 478258) +++ head/science/libint/pkg-descr (revision 478259) @@ -1,5 +1,5 @@ Libint is a library for evaluating ERI (electron replusion integral) over Cartesian Gaussian fuctions for modern atomic and molecular theory; esp. for science/mpqc and science/psi3. -WWW: http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html +WWW: https://github.com/evaleev/libint Index: head/science/libint/pkg-plist =================================================================== --- head/science/libint/pkg-plist (revision 478258) +++ head/science/libint/pkg-plist (revision 478259) @@ -1,17 +1,14 @@ include/libderiv/libderiv.h include/libint/hrr_header.h include/libint/libint.h include/libint/vrr_header.h include/libr12/libr12.h -lib/libderiv-stable.so.1 -lib/libderiv-stable.so.1.0.0 -lib/libderiv.a lib/libderiv.so -lib/libint-stable.so.1 -lib/libint-stable.so.1.0.0 -lib/libint.a +lib/libderiv.so.1 +lib/libderiv.so.1.0.0 lib/libint.so -lib/libr12-stable.so.1 -lib/libr12-stable.so.1.0.0 -lib/libr12.a +lib/libint.so.1 +lib/libint.so.1.0.0 lib/libr12.so +lib/libr12.so.1 +lib/libr12.so.1.0.0 Index: head/science/mpqc/Makefile =================================================================== --- head/science/mpqc/Makefile (revision 478258) +++ head/science/mpqc/Makefile (revision 478259) @@ -1,105 +1,105 @@ # Created by: batman # $FreeBSD$ PORTNAME= mpqc PORTVERSION= 2.3.1 -PORTREVISION= 36 +PORTREVISION= 37 CATEGORIES= science parallel MASTER_SITES= SF MAINTAINER= yuri@FreeBSD.org COMMENT= Massively Parallel Quantum Chemistry Program LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_aarch64= fails to compile: lapack.h:2:10: 'chemistry/qc/mbptr12/f77sym.h' file not found LIB_DEPENDS= libint.so:science/libint RUN_DEPENDS= wish:x11-toolkits/tk-wrapper CONFLICTS_BUILD= ga # devel/ga: it links to libarmci.so, has HAVE_ARMCI defined, and hits some bug USES= fortran gmake libtool localbase perl5 shebangfix tar:bzip2 GNU_CONFIGURE= yes CONFIGURE_ARGS= --enable-production \ --enable-shared \ --with-cc-optflags="${CFLAGS}" \ --with-cxx-optflags="${CXXFLAGS}" \ --with-sc-datadir=${DATADIR} ALL_TARGET= default INSTALL_TARGET= install install_devel DESTDIRNAME= installroot SHEBANG_FILES= src/bin/mpqc/ccarunproc src/bin/mpqc/mpqcrunproc USE_LDCONFIG= yes USE_CXXSTD= c++98 # workaround https://github.com/ValeevGroup/mpqc/issues/57 OPTIONS_DEFINE= ATLAS DOXYGEN EXAMPLES ICC MPICH OPTIFLAGS OPTIONS_DEFAULT= DOXYGEN OPTIONS_SUB= yes ICC_DESC= Build with ICC compiler instead ATLAS_DESC= Link with ATLAS instead of BLAS MPICH_DESC= Parallel processing support via MPICH OPTIFLAGS_DESC= Build with optimized flags ATLAS_USES= blaslapack:atlas ATLAS_USES_OFF= blaslapack:netlib DOXYGEN_CONFIGURE_ENABLE=doxygen-man DOXYGEN_BUILD_DEPENDS= doxygen:devel/doxygen \ dot:graphics/graphviz ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:lang/icc MPICH_CONFIGURE_ENABLE= parallel MPICH_LIB_DEPENDS= libmpich.so:net/mpich2 OPTIFLAGS_CFLAGS= -ffast-math OPTIFLAGS_CXXFLAGS= -ffast-math .include .if ${PORT_OPTIONS:MICC} CC= ${LOCALBASE}/intel_cc_80/bin/icc CXX= ${LOCALBASE}/intel_cc_80/bin/icpc CFLAGS= -O3 -tpp7 -xMKW -Vaxlib CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib LIBS+= -lsvml .endif post-patch: @${REINPLACE_CMD} \ -e 's/-lblas/${BLASLIB}/' -e 's/-llapack/${LAPACKLIB}/' \ -e 's/pthread_join(0,0)/pthread_create(0,0,0,0)/' \ -e 's|/usr/bin/wish|${LOCALBASE}/bin/wish|' \ ${WRKSRC}/configure post-configure: # workaround: https://github.com/ValeevGroup/mpqc/issues/56 @${REINPLACE_CMD} -e ' \ s|/\* #undef USING_NAMESPACE_STD \*/|#define USING_NAMESPACE_STD 1|; \ s|/\* #undef HAVE_SGETN \*/|#define HAVE_SGETN 1|' \ ${WRKSRC}/src/lib/scconfig.h do-build-DOXYGEN-on: @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS}) ${RM} ${WRKSRC}/doc/man/man1/_* ${WRKSRC}/doc/man/man3/_* do-install-DOXYGEN-on: @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \ install install_man) ${MV} ${STAGEDIR}${PREFIX}/html ${STAGEDIR}${DOCSDIR} do-install-EXAMPLES-on: @(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \ install_samples) ${MV} ${STAGEDIR}${PREFIX}/examples/mp2 ${STAGEDIR}${EXAMPLESDIR} ${RMDIR} ${STAGEDIR}${PREFIX}/examples post-install: (cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls) ${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so validate: (cd ${WRKSRC}/src/bin/mpqc/validate && \ ${MAKE_CMD} check0 && \ ${MAKE_CMD} check0_run && \ ${MAKE_CMD} check0_chk) .include