[118091] trunk/dports/science/abinit/Portfile
macsforever2000 at macports.org
macsforever2000 at macports.org
Fri Mar 21 12:53:05 PDT 2014
Revision: 118091
https://trac.macports.org/changeset/118091
Author: macsforever2000 at macports.org
Date: 2014-03-21 12:53:05 -0700 (Fri, 21 Mar 2014)
Log Message:
-----------
abinit: Correctly spell Portfile this time.
Added Paths:
-----------
trunk/dports/science/abinit/Portfile
Added: trunk/dports/science/abinit/Portfile
===================================================================
--- trunk/dports/science/abinit/Portfile (rev 0)
+++ trunk/dports/science/abinit/Portfile 2014-03-21 19:53:05 UTC (rev 118091)
@@ -0,0 +1,265 @@
+# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4
+# $Id$
+
+PortSystem 1.0
+PortGroup active_variants 1.1
+
+name abinit
+version 7.4.3
+categories science
+platforms darwin
+license GPL-3
+maintainers gmail.com:cram5431 \
+ openmaintainer
+
+description Full-featured atomic-scale first-principles simulation software
+
+long_description 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. \
+ ABINIT is a project that favours development and collaboration.
+
+homepage http://www.abinit.org
+master_sites http://ftp.abinit.org/
+
+checksums rmd160 6e3629a94721440f8afacbcaf2b046b5c6e9b23d \
+ sha256 3593dc96c124c0e1ad29a5ec13e9e8f8dc391b328cf06ed461e34f5a9298b246
+
+depends_lib port:atlas
+
+configure.args --with-linalg-flavor="atlas" --enable-gw-dpc
+configure.optflags -O3
+
+build.cmd make
+build.target multi multi_nprocs=4
+use_parallel_build no
+
+default_variants +etsf_io +libxc +wannier90
+if { ![variant_isset gcc46] && ![variant_isset gcc47] && ![variant_isset gcc48] } {
+ if { ![variant_isset openmpi] } {
+ default_variants +mpich
+ } elseif { ![variant_isset mpich] } {
+ default_variants +openmpi
+ } else {
+ default_variants +gcc48
+ }
+}
+
+pre-fetch {
+ set fortran unknown
+ set fortrans { gcc42 gcc43 gcc44 gcc45 gcc46 gcc47 gcc48 gcc49 g95 }
+
+ foreach fc_name ${fortrans} {
+ if { [variant_isset ${fc_name}] } {
+ set fortran ${fc_name}
+ } elseif { [variant_isset openmpi] } {
+ if { [_portnameactive openmpi-default] } {
+ if { [active_variants openmpi-default ${fc_name}] } { set fortran ${fc_name} }
+ } elseif { [_portnameactive openmpi-devel-default] } {
+ if { [active_variants openmpi-devel-default ${fc_name}] } { set fortran ${fc_name} }
+ }
+ } elseif { [variant_isset mpich] } {
+ if { [_portnameactive mpich-default] } {
+ if { [active_variants mpich-default ${fc_name}] } { set fortran ${fc_name} }
+ } elseif { [_portnameactive mpich-devel-default] } {
+ if { [active_variants mpich-devel-default ${fc_name}] } { set fortran ${fc_name} }
+ }
+ }
+ }
+
+ if { ${fortran} eq "unknown" } {
+ if { [variant_isset openmpi] } {
+ ui_error "Variant +openmpi requires openmpi to have been built with Fortran support."
+ return -code error "Variant +openmpi requires openmpi to have been built with Fortran support."
+ } elseif { [variant_isset mpich] } {
+ ui_error "Variant +mpich requires mpich-default/mpich-devel-default to have been built with Fortran support."
+ return -code error "Variant +mpich requires mpich-default/mpich-devel-default to have been built with Fortran support."
+ } else {
+ ui_error "Internal error: cannot determine Fortran compiler."
+ return -code error "Internal error: cannot determine Fortran compiler."
+ }
+ }
+
+ if { [variant_isset libxc] } {
+ if { ![active_variants libxc ${fortran}] } {
+ ui_error "libxc must have been built with +${fortran}."
+ return -code error "libxc must have been built with +${fortran}."
+ }
+ }
+
+ if { [variant_isset netcdf] } {
+ if {![active_variants netcdf-fortran ${fortran}] } {
+ ui_error "netcdf-fortran must have been built with +${fortran}."
+ return -code error "netcdf-fortran must have been built with +${fortran}."
+ }
+ }
+
+ if { [variant_isset etsf_io] } {
+ if {![active_variants etsf_io ${fortran}] } {
+ ui_error "etsf_io must have been built with +${fortran}."
+ return -code error "etsf_io must have been built with +${fortran}."
+ }
+ }
+
+# No need to check compiler for wannier90
+# No need to check compiler for fftw-3
+}
+
+pre-configure {
+ if { [variant_isset etsf_io] } {
+ configure.args-append --with-trio-flavor="netcdf+etsf_io"
+ } elseif { [variant_isset netcdf] } {
+ configure.args-append --with-trio-flavor="netcdf"
+ } else {
+ configure.args-append --with-trio-flavor="none"
+ }
+
+ set dft-flavor "none"
+ if { [variant_isset libxc] } {
+ if { ${dft-flavor} eq "none" } {
+ set dft-flavor "libxc"
+ } else {
+ set dft-flavor ${dft-flavor}"+libxc"
+ }
+ }
+ if { [variant_isset wannier90] } {
+ if { ${dft-flavor} eq "none" } {
+ set dft-flavor "wannier90"
+ } else {
+ set dft-flavor ${dft-flavor}"+wannier90"
+ }
+ }
+ if { [variant_isset bigdft] } {
+ if { ${dft-flavor} eq "none" } {
+ set dft-flavor "bigdft"
+ } else {
+ set dft-flavor ${dft-flavor}"+bigdft"
+ }
+ }
+ if { [variant_isset atompaw] } {
+ if { ${dft-flavor} eq "none" } {
+ set dft-flavor "atompaw"
+ } else {
+ set dft-flavor ${dft-flavor}"+atompaw"
+ }
+ }
+ configure.args-append --with-dft-flavor="${dft-flavor}"
+}
+
+destroot {
+ xinstall -W ${worksrcpath}/src/98_main \
+ abinit aim anaddb band2eps bsepostproc conducti cut3d \
+ fftprof ioprof kss2wfk lapackprof lwf macroave mrgddb \
+ mrggkk mrgscr optic ujdet vdw_kernelgen \
+ ${destroot}${prefix}/bin
+ if { [variant_isset atompaw] } {
+ xinstall -W ${worksrcpath}/fallbacks/exports/bin \
+ atompaw-abinit ${destroot}${prefix}/bin
+ }
+}
+
+#universal variant not allowed for libxc/etsf_io
+universal_variant no
+
+test.run yes
+test.target check-full
+
+
+variant gcc46 conflicts gcc47 gcc48 openmpi mpich description {Build with GCC 4.6} {
+ configure.compiler macports-gcc-4.6
+ configure.args-append FCCPP="${configure.cpp} -ansi"
+}
+
+variant gcc47 conflicts gcc46 gcc48 openmpi mpich description {Build with GCC 4.7} {
+ configure.compiler macports-gcc-4.7
+ configure.args-append FCCPP="${configure.cpp} -ansi"
+}
+
+variant gcc48 conflicts gcc46 gcc47 openmpi mpich description {Build with GCC 4.8} {
+ configure.compiler macports-gcc-4.8
+ configure.args-append FCCPP="${configure.cpp} -ansi"
+}
+
+variant openmpi conflicts gcc46 gcc47 gcc48 mpich description {Build parallel version with OpenMPI} {
+ depends_lib-append path:bin/mpif90-openmpi-mp:openmpi-default
+ configure.fc mpif90-openmpi-mp
+ configure.cc mpicc-openmpi-mp
+ configure.cxx mpicxx-openmpi-mp
+ configure.args-append FCCPP="${configure.cc} -E -ansi"
+ configure.args-append --enable-mpi="yes" --enable-mpi-io="yes" --with-mpi-level="1"
+ configure.args-append MPI_RUNNER=${prefix}/bin/mpiexec-openmpi-mp
+ test.env-append MPIEXEC=${prefix}/bin/mpiexec-openmpi-mp
+}
+
+variant mpich conflicts gcc46 gcc47 gcc48 openmpi description {Build parallel version with MPICH} {
+ depends_lib-append path:bin/mpif90-mpich-mp:mpich-default
+ configure.fc mpif90-mpich-mp
+ configure.cc mpicc-mpich-mp
+ configure.cxx mpicxx-mpich-mp
+ configure.args-append FCCPP="${configure.cc} -E -ansi"
+ configure.args-append --enable-mpi="yes" --enable-mpi-io="yes"
+ configure.args-append MPI_RUNNER=${prefix}/bin/mpiexec-mpich-mp
+ test.env-append MPIEXEC=${prefix}/bin/mpiexec-mpich-mp
+}
+
+variant fftw3 description {Build with support for fftw-3 FFT library} {
+ depends_lib-append port:fftw-3
+ if { [variant_isset threads] } {
+ configure.args-append --with-fft-flavor="fftw3-threads"
+ configure.args-append --with-fft-libs="-lfftw3_threads -lfftw3"
+ } else {
+ configure.args-append --with-fft-flavor="fftw3"
+ configure.args-append --with-fft-libs="-lfftw3"
+ }
+}
+
+variant threads description {Build with support for multi-thread support (openMP)} {
+ configure.args-append --enable-openmp
+ configure.fcflags-append -fopenmp
+ configure.args-append --with-linalg-libs="-L"${prefix}"/lib -ltatlas"
+ configure.args-append --with-linalg-incs="-I"${prefix}"/include"
+}
+
+variant netcdf description {Build with support for NetCDF transferable I/O} {
+ depends_lib-append port:netcdf-fortran
+ configure.args-append --with-netcdf-incs="-I"${prefix}"/include"
+ configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff"
+}
+
+variant etsf_io description {Build with support for ETSF_IO transferable I/O} {
+ depends_lib-append port:etsf_io
+ configure.args-append --with-etsf-io-incs="-I"${prefix}"/include/gcc"
+ configure.args-append --with-netcdf-incs="-I"${prefix}"/include"
+ configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff"
+}
+
+variant libxc description {Build with support for libXC exchange-correlation library} {
+ depends_lib-append port:libxc
+ configure.args-append --with-libxc-incs="-I"${prefix}"/include"
+}
+
+variant wannier90 description {Build with support for Wannier90} {
+ depends_lib-append port:wannier90
+}
+
+variant bigdft description {Build with support for the wavelet BigDFT library} {
+# Patch bigdft-abi-1.0.4 (missing config.Sub and config.guess)
+ patchfiles-append patch-bigdft-config.diff
+}
+
+variant atompaw description {Build including AtomPAW atomic dataset generator} {
+}
+
+livecheck.type regex
+livecheck.url ${homepage}/downloads/source-packages/abinit-1/releases/index.html
+livecheck.regex ABINIT (\[0-9.\]+)
+
Property changes on: trunk/dports/science/abinit/Portfile
___________________________________________________________________
Added: svn:keywords
+ Id
Added: svn:eol-style
+ native
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