[107233] trunk/dports/science

[cal at macports.org]

Revision: 107233
          https://trac.macports.org/changeset/107233
Author:   cal at macports.org
Date:     2013-06-23 15:06:03 -0700 (Sun, 23 Jun 2013)
Log Message:
-----------
octopus: new port, closes #39282

Added Paths:
-----------
    trunk/dports/science/octopus/
    trunk/dports/science/octopus/Portfile

Added: trunk/dports/science/octopus/Portfile
===================================================================
--- trunk/dports/science/octopus/Portfile	                        (rev 0)
+++ trunk/dports/science/octopus/Portfile	2013-06-23 22:06:03 UTC (rev 107233)
@@ -0,0 +1,118 @@
+# -*- 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                octopus
+version             4.1.0
+categories          science
+platforms           darwin
+license             GPL-2+
+maintainers         gmail.com:dstrubbe
+
+description         A real-space (time-dependent) density-functional theory code.
+long_description    Octopus is a scientific program aimed at ab initio virtual experimentation \
+                    on a hopefully ever-increasing range of system types. \
+                    Electrons are described quantum-mechanically within density-functional \
+                    theory (DFT), in its time-dependent form (TDDFT) when doing simulations \
+                    in time. Nuclei are described classically as point particles. Electron-nucleus \
+                    interaction is described within the pseudopotential approximation.
+homepage            http://www.tddft.org/programs/octopus
+master_sites        ${homepage}/download/${version}
+
+checksums           rmd160  636cf345f53a8d558a79258a257ed68a17488b76 \
+                    sha256  e367b2e594d8344085c8c424c8a31b4a7210b80e83c2d331ee602cc6fc7c838a
+
+depends_lib         port:atlas port:libxc port:fftw-3 port:gsl
+
+configure.args      --with-libxc-prefix=${prefix} --with-blas=-lsatlas \
+                    --disable-gdlib --without-sparskit --with-netcdf-prefix=no \
+                    --with-etsf-io-prefix=no --with-berkeleygw-prefix=no \
+                    --with-arpack=no --with-libfm=no --with-pfft-prefix=no \
+                    --with-pspio-prefix=no --with-nfft=no
+# configure will find and use these other libraries unless they are explicitly disabled
+
+pre-configure {
+    configure.args-append  FCCPP="${configure.cpp} -ansi"
+
+    # use of the same Fortran compiler as the one being used here does not seem necessary
+    if { ![active_variants fftw-3 gcc43] && ![active_variants fftw-3 gcc44] && \
+         ![active_variants fftw-3 gcc45] && ![active_variants fftw-3 gcc46] && \
+         ![active_variants fftw-3 gcc47] && ![active_variants fftw-3 gcc48] && \
+         ![active_variants fftw-3 g95] } {
+        ui_error "fftw-3 must be built with a Fortran variant"
+        return -code error "fftw-3 needs Fortran variant"
+    }
+}
+configure.optflags  -O3
+
+# More options that could be added:
+# variants: berkeleygw, openmp, openmpi, mpich, threads (for fftw, atlas?), scalapack, arpack
+# with MPI would need to disable zoltan, scalapack explicitly. no way to turn off PAPI.
+
+# libxc does not have universal variant, so octopus cannot either
+universal_variant   no
+
+test.run            yes
+test.target         check-full
+
+variant gcc46 conflicts gcc47 description {Build with GCC 4.6} {
+    configure.compiler  macports-gcc-4.6
+    depends_lib-append  port:gcc46
+    require_active_variants libxc gcc46
+}
+
+variant gcc47 conflicts gcc46 description {Build with GCC 4.7} {
+    configure.compiler  macports-gcc-4.7
+    depends_lib-append  port:gcc47
+    require_active_variants libxc gcc47
+}
+
+default_variants +newuoa
+if {![variant_isset gcc46]} {
+    default_variants    +gcc47
+}
+
+variant newuoa description {Build with internal newuoa library for optimal control} {
+    configure.args-append --enable-newuoa
+}
+
+variant netcdf description {Build with support for NetCDF output} {
+    configure.args-delete   --with-netcdf-prefix=no
+    configure.args-append   --with-netcdf-prefix=${prefix}
+    depends_lib-append      port:netcdf-fortran
+
+    require_active_variants netcdf-fortran {} universal
+    if {[variant_isset gcc46]} {
+        require_active_variants netcdf-fortran gcc46
+    } else {
+        require_active_variants netcdf-fortran gcc47
+    }
+}
+
+variant etsf_io requires netcdf description {Build with support for ETSF_IO output} {
+    configure.args-delete   --with-etsf-io-prefix=no
+    configure.args-append   --with-etsf-io-prefix=${prefix}
+    depends_lib-append      port:etsf_io
+
+    if {[variant_isset gcc46]} {
+        require_active_variants etsf_io gcc46
+    } else {
+        require_active_variants etsf_io gcc47
+    }
+}
+
+variant sparskit description {Build with support for SPARSKIT propagators} {
+    configure.args-delete   --without-sparskit
+    depends_lib-append      port:sparskit
+}
+
+variant gdlib description {Build with support for definition of domain by 2D image} {
+    configure.args-delete   --disable-gdlib
+    depends_lib-append      port:gd2
+}
+
+livecheck.type      regex
+livecheck.url       ${homepage}/wiki/index.php/Main_Page
+livecheck.regex     ${name} (\[0-9.\]+)


Property changes on: trunk/dports/science/octopus/Portfile
___________________________________________________________________
Added: svn:keywords
   + Id
Added: svn:eol-style
   + native
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.macosforge.org/pipermail/macports-changes/attachments/20130623/0be6a1c0/attachment.html>