Date: Thu, 14 Jun 2018 05:49:39 +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: r472353 - in head: . science science/abinit science/abinit/files Message-ID: <201806140549.w5E5nds8037131@repo.freebsd.org>
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Author: yuri Date: Thu Jun 14 05:49:39 2018 New Revision: 472353 URL: https://svnweb.freebsd.org/changeset/ports/472353 Log: Re-add port: science/abinit: Full-featured atomic-scale first-principles simulation software I couldn't make MPI work, created a bug report. Will add DOCS and EXAMPLES options later. PR: 219025 Added: head/science/abinit/ - copied from r366979, head/science/abinit/ head/science/abinit/files/patch-Makefile.in (contents, props changed) head/science/abinit/files/patch-src_02__clib_md5.c (contents, props changed) Deleted: head/science/abinit/files/makefile_macros head/science/abinit/files/patch-bindings_parser_ab_dtset_c.c head/science/abinit/files/patch-bindings_parser_parser.mk head/science/abinit/files/patch-config+m4+init.m4 head/science/abinit/files/patch-config+optflags head/science/abinit/files/patch-config.mk.in head/science/abinit/files/patch-config_scripts_make-macros-autotools head/science/abinit/files/patch-configure head/science/abinit/files/patch-prereqs+linalg+linalg.mk Modified: head/MOVED head/science/Makefile head/science/abinit/Makefile head/science/abinit/distinfo head/science/abinit/pkg-descr head/science/abinit/pkg-plist Modified: head/MOVED ============================================================================== --- head/MOVED Thu Jun 14 03:27:00 2018 (r472352) +++ head/MOVED Thu Jun 14 05:49:39 2018 (r472353) @@ -6750,7 +6750,6 @@ russian/prawda||2014-09-01|Not staged russian/pscyr||2014-09-01|Not staged russian/tac+ia||2014-09-01|Not staged science/2dhf||2014-09-01|Not staged -science/abinit||2014-09-01|Not staged science/dtiquery||2014-09-01|Not staged science/elmer-hutiter||2014-09-01|Not staged science/elmerpost||2014-09-01|Not staged Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Jun 14 03:27:00 2018 (r472352) +++ head/science/Makefile Thu Jun 14 05:49:39 2018 (r472353) @@ -22,6 +22,7 @@ SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 + SUBDIR += abinit SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch Modified: head/science/abinit/Makefile ============================================================================== --- head/science/abinit/Makefile Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/abinit/Makefile Thu Jun 14 05:49:39 2018 (r472353) @@ -2,87 +2,26 @@ # $FreeBSD$ PORTNAME= abinit -PORTVERSION= 5.7.3 -PORTREVISION= 16 +DISTVERSION= 8.8.2 CATEGORIES= science -MASTER_SITES= ftp://ftp.abinit.org/pub/abinitio/ABINIT_v${PORTVERSION}/ +MASTER_SITES= https://www.abinit.org/sites/default/files/packages/ -MAINTAINER= ports@FreeBSD.org -COMMENT= Abinit calculates electronic structure of systems +MAINTAINER= yuri@FreeBSD.org +COMMENT= Full-featured atomic-scale first-principles simulation software -BUILD_DEPENDS= python:${PORTSDIR}/lang/python \ - ${PYTHON_SITELIBDIR}/numarray/__init__.py:${PORTSDIR}/math/py-numarray -LIB_DEPENDS= libnetcdff.so:${PORTSDIR}/science/netcdf-fortran \ - libgsl.so:${PORTSDIR}/math/gsl +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING -USES= fortran gmake perl5 -USE_PYTHON= yes -USE_PERL5= build -USE_AUTOTOOLS= autoconf automake -CONFIGURE_ENV= WGET=${TRUE} -CONFIGURE_ARGS= --disable-wannier90 --disable-bigdft --disable-etsf-io \ - --with-plugins-tardir=/dev/null \ - --with-netcdf-includes="-I${LOCALBASE}/include" \ - --enable-bindings --enable-gsl \ - --with-netcdf-libs="-L${LOCALBASE}/lib -lnetcdff -lnetcdf" -CPPFLAGS+= -I${LOCALBASE}/include -LDFLAGS+= -L${LOCALBASE}/lib +ONLY_FOR_ARCHS= amd64 i386 -OPTIONS_DEFINE= DOCS EXAMPLES +LIB_DEPENDS= liblapack.so:math/lapack \ + libblas.so:math/blas +RUN_DEPENDS= atompaw:science/atompaw -NO_STAGE= yes -.include <bsd.port.options.mk> +USES= fortran gmake localbase:ldflags +GNU_CONFIGURE= yes +CONFIGURE_ARGS= --enable-shared --disable-static -.if ${PORT_OPTIONS:MDOCS} -USE_TEX= latex:build dvipsk:build -BUILD_DEPENDS+= gm4:${PORTSDIR}/devel/m4 \ - markdown:${PORTSDIR}/textproc/markdown -USE_GHOSTSCRIPT_BUILD= yes -.endif - -.if ${ARCH} == "ia64" || ${ARCH} == "powerpc" || ${ARCH} == "sparc64" -MANUAL_PACKAGE_BUILD= takes a tremendous amount of time to build on pointyhat nodes -.endif - -.if exists(${LOCALBASE}/lib/libatlas.so) && !defined(WITH_BLAS) -WITH_ATLAS= yes -.endif -.if defined(WITH_ATLAS) -LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas -BLAS= -lf77blas -LAPACK= -lalapack -lcblas -.else -LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas -LIB_DEPENDS+= liblapack.so:${PORTSDIR}/math/lapack -BLAS= -lblas -LAPACK= -llapack -.endif - -pre-configure: -.if ! ${PORT_OPTIONS:MDOCS} - ${REINPLACE_CMD} -e '/^abinit_top_subdirs =/s| doc||' ${WRKSRC}/config/specs/other.cf -.endif -.if ! ${PORT_OPTIONS:MEXAMPLES} - ${REINPLACE_CMD} -e '/^abinit_top_subdirs =/s| tests||' ${WRKSRC}/config/specs/other.cf -.endif - (cd ${WRKSRC} && ./config/scripts/makemake) - ${CHMOD} a+x ${WRKSRC}/bindings/parser/*.py - -post-build: - @(cd ${BUILD_WRKSRC} && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} \ - ${MAKE_FLAGS} ${MAKEFILE} ${MAKE_ARGS} libabinit) - -post-install: - ${MKDIR} ${PREFIX}/include ${PREFIX}/lib -.for lf in libabinip.a libabinis.a - ${INSTALL_DATA} ${WRKSRC}/${lf} ${PREFIX}/lib -.endfor -.for lf in ab_dtset_c.h dtset_c.h dtset_c.static.h dtset_f90.inc dtset_py.h \ - ab_dtset_f90_get.f90 - ${INSTALL_DATA} ${WRKSRC}/bindings/parser/${lf} ${PREFIX}/include -.endfor - -regression-test: - cd ${WRKSRC}/tests ; ${MAKE_CMD} tests_min +FCFLAGS+= -ffree-line-length-none .include <bsd.port.mk> Modified: head/science/abinit/distinfo ============================================================================== --- head/science/abinit/distinfo Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/abinit/distinfo Thu Jun 14 05:49:39 2018 (r472353) @@ -1,2 +1,3 @@ -SHA256 (abinit-5.7.3.tar.gz) = caac56530ceaa5e16326fd4407adcd0b1aede07ded51017f3eb6a6a3696c2867 -SIZE (abinit-5.7.3.tar.gz) = 31683174 +TIMESTAMP = 1528909182 +SHA256 (abinit-8.8.2.tar.gz) = 15216703bd56a799a249a112b336d07d733627d3756487a4b1cb48ebb625c3e7 +SIZE (abinit-8.8.2.tar.gz) = 82546807 Added: head/science/abinit/files/patch-Makefile.in ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/abinit/files/patch-Makefile.in Thu Jun 14 05:49:39 2018 (r472353) @@ -0,0 +1,11 @@ +--- Makefile.in.orig 2018-06-14 05:16:42 UTC ++++ Makefile.in +@@ -876,7 +876,7 @@ AM_DISTCHECK_CONFIGURE_FLAGS = \ + @abi_ac_distcheck@ \ + PYFLAGS="@PYFLAGS@ -B" + +-SUBDIRS = fallbacks src abichecks tests ++SUBDIRS = fallbacks src abichecks + + # Additional files to clean + CLEANFILES = config.optim config.fc_info.tmp Added: head/science/abinit/files/patch-src_02__clib_md5.c ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/abinit/files/patch-src_02__clib_md5.c Thu Jun 14 05:49:39 2018 (r472353) @@ -0,0 +1,11 @@ +--- src/02_clib/md5.c.orig 2017-02-28 12:02:53 UTC ++++ src/02_clib/md5.c +@@ -47,7 +47,7 @@ + #ifdef HAVE_MALLOC_MALLOC_H + # include <malloc/malloc.h> + #else +-# include <malloc.h> ++# include <stdlib.h> + #endif + + #include "md5.h" Modified: head/science/abinit/pkg-descr ============================================================================== --- head/science/abinit/pkg-descr Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/abinit/pkg-descr Thu Jun 14 05:49:39 2018 (r472353) @@ -1,7 +1,14 @@ -ABINIT is a package whose main program allows one to find -the total energy, charge density and electronic structure of -systems made of electrons and nulcei (molecules and periodic -solids) within Density Functional Theory (DFT), using pseudo- -potentials and a planewave basis. +ABINIT is a package whose main program allows one to find the total energy, +charge density and electronic structure of systems made of electrons and nuclei +(molecules and periodic solids) within Density Functional Theory (DFT), using +pseudopotentials and a planewave or wavelet basis. ABINIT also includes options +to optimize the geometry according to the DFT forces and stresses, or to perform +molecular dynamics simulations using these forces, or to generate dynamical +matrices, Born effective charges, and dielectric tensors, based on +Density-Functional Perturbation Theory, and many more properties. Excited states +can be computed within the Many-Body Perturbation Theory (the GW approximation +and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory +(for molecules). In addition to the main ABINIT code, different utility programs +are provided. -WWW: http://www.abinit.org/ +WWW: https://www.abinit.org Modified: head/science/abinit/pkg-plist ============================================================================== --- head/science/abinit/pkg-plist Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/abinit/pkg-plist Thu Jun 14 05:49:39 2018 (r472353) @@ -1,2407 +1,23 @@ -bin/abinetcdf -bin/abinis +bin/abinit bin/aim bin/anaddb bin/band2eps +bin/bsepostproc bin/conducti bin/cut3d -bin/lwf +bin/dummy_tests +bin/fftprof +bin/fold2Bloch +bin/ioprof +bin/lapackprof bin/macroave bin/mrgddb +bin/mrgdv bin/mrggkk bin/mrgscr -bin/newsp +bin/multibinit bin/optic -include/ab_dtset_c.h -include/ab_dtset_f90_get.f90 -include/dtset_c.h -include/dtset_c.static.h -include/dtset_f90.inc -include/dtset_py.h -lib/libabibase.a -lib/libabinip.a -lib/libabinis.a -%%PORTDOCS%%%%DOCSDIR%%/README -%%PORTDOCS%%%%DOCSDIR%%/build/README 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