[118090] trunk/dports/science/abinit/PortFile
macsforever2000 at macports.org
macsforever2000 at macports.org
Fri Mar 21 12:52:25 PDT 2014
Revision: 118090
https://trac.macports.org/changeset/118090
Author: macsforever2000 at macports.org
Date: 2014-03-21 12:52:25 -0700 (Fri, 21 Mar 2014)
Log Message:
-----------
abinit: Attempt to fix case of Portfile.
Removed Paths:
-------------
trunk/dports/science/abinit/PortFile
Deleted: trunk/dports/science/abinit/PortFile
===================================================================
--- trunk/dports/science/abinit/PortFile 2014-03-21 19:47:44 UTC (rev 118089)
+++ trunk/dports/science/abinit/PortFile 2014-03-21 19:52:25 UTC (rev 118090)
@@ -1,265 +0,0 @@
-# -*- 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 (\[0-9.\]+)
-
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