[141999] trunk/dports/science/octopus

[dstrubbe at macports.org]

Revision: 141999
          https://trac.macports.org/changeset/141999
Author:   dstrubbe at macports.org
Date:     2015-11-01 11:43:17 -0800 (Sun, 01 Nov 2015)
Log Message:
-----------
octopus:
* Specify paths for FFTW, Sparskit, and ScaLAPACK to ensure correct libraries are linked.
* Add variants for PFFT, ARPACK, PARPACK, and ParMETIS.
* Correct patch for configure to enable use of external METIS with ParMETIS, and remove an unnecessary change.

Modified Paths:
--------------
    trunk/dports/science/octopus/Portfile
    trunk/dports/science/octopus/files/patch-configure.diff

Modified: trunk/dports/science/octopus/Portfile
===================================================================
--- trunk/dports/science/octopus/Portfile	2015-11-01 19:16:26 UTC (rev 141998)
+++ trunk/dports/science/octopus/Portfile	2015-11-01 19:43:17 UTC (rev 141999)
@@ -36,7 +36,7 @@
 depends_lib         port:libxc port:fftw-3 port:gsl
 # openblas or accelerate/veclibfort instead of atlas?
 
-configure.args      --with-libxc-prefix=${prefix} \
+configure.args      --with-libxc-prefix=${prefix} --with-fft-lib="-L${prefix}/lib -lfftw3" \
                     --disable-gdlib --without-sparskit --with-netcdf-prefix=no \
                     --with-etsf-io-prefix=no --with-berkeleygw-prefix=no \
                     --with-arpack=no --with-parpack=no --with-feast=no \
@@ -126,6 +126,7 @@
 
 variant sparskit description {Build with support for SPARSKIT propagators} {
     configure.args-delete   --without-sparskit
+    configure.args-append   --with-sparskit=${prefix}/lib/libskit.a
     depends_lib-append      port:sparskit
 }
 
@@ -137,7 +138,7 @@
 variant scalapack description {Build with ScaLAPACK} {
     configure.args-delete   --with-blacs=no
     configure.args-delete   --with-scalapack=no
-    configure.args-append   --with-blacs=-lscalapack
+    configure.args-append   --with-blacs=${prefix}/lib/libscalapack.dylib
     depends_lib-append      port:scalapack
 
     if {![mpi_variant_isset]} {
@@ -172,6 +173,50 @@
     configure.args-append   --with-blas=-lopenblas
 }
 
+variant pfft description {Build with PFFT} {
+    depends_lib-append      port:pfft
+    configure.args-delete   --with-pfft-prefix=no
+    configure.args-append   --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix}
+
+    if {![mpi_variant_isset]} {
+        ui_error "+pfft requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
+        return -code error "+pfft requires an MPI variant."
+    }
+    mpi.enforce_variant     pfft
+}
+
+variant arpack description {Build with ARPACK for complex-scaling calculations} {
+    depends_lib-append      port:arpack
+    configure.args-delete   --with-arpack=no
+    configure.args-append   --with-arpack=${prefix}/lib/libarpack.dylib
+}
+
+variant parpack requires arpack description {Build with PARPACK for complex-scaling calculations} {
+    configure.args-delete   --with-parpack=no
+    configure.args-append   --with-parpack=${prefix}/lib/libparpack.dylib
+
+    if {![mpi_variant_isset]} {
+        ui_error "+parpack requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
+        return -code error "+parpack requires an MPI variant."
+    }
+    mpi.enforce_variant     parpack
+}
+
+# there is not much value in having a stand-alone metis variant, since it is a built-in library in octopus
+variant parmetis description {Build with ParMETIS for parallel domain decomposition calculation} {
+    depends_lib-append      port:parmetis
+    require_active_variants metis single
+    configure.args-delete   --with-metis-prefix=no
+    configure.args-delete   --with-parmetis-prefix=no
+    configure.args-append   --with-metis-prefix=${prefix} --with-parmetis-prefix=${prefix}
+
+    if {![mpi_variant_isset]} {
+        ui_error "+parmetis requires an MPI variant. Choose +mpich, +mpich_devel, +openmpi, or +openmpi_devel."
+        return -code error "+parmetis requires an MPI variant."
+    }
+    mpi.enforce_variant     parmetis
+}
+
 livecheck.type      regex
 livecheck.url       ${homepage}/wiki/index.php/Main_Page
 livecheck.regex     ${name} (\[0-9.\]+)

Modified: trunk/dports/science/octopus/files/patch-configure.diff
===================================================================
--- trunk/dports/science/octopus/files/patch-configure.diff	2015-11-01 19:16:26 UTC (rev 141998)
+++ trunk/dports/science/octopus/files/patch-configure.diff	2015-11-01 19:43:17 UTC (rev 141999)
@@ -1,35 +1,13 @@
 --- configure	2015-10-09 12:11:54.000000000 -0400
 +++ configure.new	2015-10-09 12:11:38.000000000 -0400
-@@ -1582,7 +1582,7 @@
-                           Directory where PNFFT Fortran include files were
-                           installed.
-   --with-pspio-prefix=DIR Directory where pspio was installed.
--  --with-metis-prefix     Directory where external METIS library was installed
-+  --with-metis-prefix=DIR Directory where external METIS library was installed
-                           (must be single-precision)
-   --with-parmetis-prefix  Directory where ParMETIS library was installed
+@@ -12674,6 +12674,10 @@
  
-@@ -12691,11 +12691,11 @@
- 
- 
-   case $with_metis_prefix in
--    no ) acx_external_metis=disabled ;;
-+    no ) acx_external_metis=no ;;
-     "") with_metis_prefix="/usr" ;;
-   esac
- 
--  if test x"$acx_external_metis" != xdisabled; then
-+  if test x"$acx_external_metis" != xno; then
- 
-         acx_metis_save_CFLAGS="$CFLAGS"
-     acx_metis_save_LIBS="$LIBS"
-@@ -12775,6 +12775,9 @@
- 
      CFLAGS="$acx_metis_save_CFLAGS"
      LIBS="$acx_metis_save_LIBS"
 +  else
 +    { $as_echo "$as_me:${as_lineno-$LINENO}: result: disabled" >&5
 +$as_echo "disabled" >&6; }
++    acx_external_metis=no
    fi
  
    if test x"$acx_external_metis" = xno ; then
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