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<title>[142274] trunk/dports/science/octopus</title>
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<dt>Revision</dt> <dd><a href="https://trac.macports.org/changeset/142274">142274</a></dd>
<dt>Author</dt> <dd>dstrubbe@macports.org</dd>
<dt>Date</dt> <dd>2015-11-08 18:47:32 -0800 (Sun, 08 Nov 2015)</dd>
</dl>
<h3>Log Message</h3>
<pre>octopus: Add variants for berkeleygw, and to include all optional dependencies. Update patch to configure so GSL 2.0.0 can be used and so BerkeleyGW can be used. Update comments.</pre>
<h3>Modified Paths</h3>
<ul>
<li><a href="#trunkdportsscienceoctopusPortfile">trunk/dports/science/octopus/Portfile</a></li>
<li><a href="#trunkdportsscienceoctopusfilespatchconfigurediff">trunk/dports/science/octopus/files/patch-configure.diff</a></li>
</ul>
</div>
<div id="patch">
<h3>Diff</h3>
<a id="trunkdportsscienceoctopusPortfile"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/octopus/Portfile (142273 => 142274)</h4>
<pre class="diff"><span>
<span class="info">--- trunk/dports/science/octopus/Portfile 2015-11-09 02:34:16 UTC (rev 142273)
+++ trunk/dports/science/octopus/Portfile 2015-11-09 02:47:32 UTC (rev 142274)
</span><span class="lines">@@ -31,10 +31,11 @@
</span><span class="cx"> # clang versions are unnecessary
</span><span class="cx"> # dragonegg34-gcc46 segfaults on varia.c
</span><span class="cx"> mpi.setup require_fortran -dragonegg34 -gcc5 -gcc6 -clang
</span><ins>+
+# this incorrectly passes if libxc +gcc5, octopus +mpich, mpich-default +gcc49
</ins><span class="cx"> compilers.enforce_fortran libxc
</span><span class="cx">
</span><span class="cx"> depends_lib port:libxc port:fftw-3 port:gsl
</span><del>-# openblas or accelerate/veclibfort instead of atlas?
</del><span class="cx">
</span><span class="cx"> configure.args --with-libxc-prefix=${prefix} --with-fft-lib="-L${prefix}/lib -lfftw3" \
</span><span class="cx"> --disable-gdlib --without-sparskit --with-netcdf-prefix=no \
</span><span class="lines">@@ -74,7 +75,7 @@
</span><span class="cx"> }
</span><span class="cx">
</span><span class="cx"> # More options that could be added:
</span><del>-# variants: berkeleygw, openmp, threads (for fftw, atlas?), (p)arpack, maxdim4, metis, parmetis
</del><ins>+# variants: openmp, threads (for fftw, atlas?), maxdim4
</ins><span class="cx"> # no way to turn off PAPI, but there is no port for this anyway.
</span><span class="cx">
</span><span class="cx"> # libxc does not have universal variant, so octopus cannot either
</span><span class="lines">@@ -135,7 +136,7 @@
</span><span class="cx"> depends_lib-append port:gd2
</span><span class="cx"> }
</span><span class="cx">
</span><del>-variant scalapack description {Build with ScaLAPACK} {
</del><ins>+variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
</ins><span class="cx"> configure.args-delete --with-blacs=no
</span><span class="cx"> configure.args-delete --with-scalapack=no
</span><span class="cx"> configure.args-append --with-blacs=${prefix}/lib/libscalapack.dylib
</span><span class="lines">@@ -217,6 +218,21 @@
</span><span class="cx"> mpi.enforce_variant parmetis
</span><span class="cx"> }
</span><span class="cx">
</span><ins>+variant berkeleygw description {Build with BerkeleyGW output support} {
+ depends_lib-append port:berkeleygw
+ configure.args-delete --with-berkeleygw-prefix=no
+ configure.args-append --with-berkeleygw-prefix=${prefix}
+ compilers.enforce_fortran berkeleygw
+ # FIXME: actually, it is ok if berkeleygw does not have MPI and Octopus does
+ mpi.enforce_variant berkeleygw
+}
+
+variant everything_serial requires arpack etsf_io netcdf sparskit gdlib berkeleygw \
+ description {Build with all available serial optional dependencies} { }
+
+variant everything requires everything_serial parpack scalapack parmetis pfft \
+ description {Build with all available optional dependencies} { }
+
</ins><span class="cx"> livecheck.type regex
</span><span class="cx"> livecheck.url ${homepage}/wiki/index.php/Main_Page
</span><span class="cx"> livecheck.regex ${name} (\[0-9.\]+)
</span></span></pre></div>
<a id="trunkdportsscienceoctopusfilespatchconfigurediff"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/octopus/files/patch-configure.diff (142273 => 142274)</h4>
<pre class="diff"><span>
<span class="info">--- trunk/dports/science/octopus/files/patch-configure.diff 2015-11-09 02:34:16 UTC (rev 142273)
+++ trunk/dports/science/octopus/files/patch-configure.diff 2015-11-09 02:47:32 UTC (rev 142274)
</span><span class="lines">@@ -1,7 +1,70 @@
</span><del>---- configure 2015-10-09 12:11:54.000000000 -0400
-+++ configure.new 2015-10-09 12:11:38.000000000 -0400
-@@ -12674,6 +12674,10 @@
</del><ins>+--- configure 2015-11-08 13:28:49.000000000 -0500
++++ configure.newer 2015-11-08 13:25:15.000000000 -0500
+@@ -10214,7 +10214,8 @@
</ins><span class="cx">
</span><ins>+ { $as_echo "$as_me:${as_lineno-$LINENO}: result: $gsl_major_version.$gsl_minor_version.$gsl_micro_version" >&5
+ $as_echo "$gsl_major_version.$gsl_minor_version.$gsl_micro_version" >&6; }
+- if test $gsl_major_version -lt $min_gsl_major_version -o $gsl_minor_version -lt $min_gsl_minor_version; then
++ if test $gsl_major_version -lt $min_gsl_major_version -o \
++ $gsl_major_version -eq $min_gsl_major_version -a $gsl_minor_version -lt $min_gsl_minor_version; then
+ as_fn_error $? "could not find required GSL library" "$LINENO" 5
+ fi
+
+@@ -11167,11 +11168,9 @@
+ withval=$with_berkeleygw_prefix;
+ fi
+
+-case $with_berkeleygw_prefix in
+- no ) acx_berkeleygw_ok=disabled ;;
+- *) LIBS_BERKELEYGW="-L$with_berkeleygw_prefix/library -lBGW_wfn";
+- FCFLAGS_BERKELEYGW="$ax_cv_f90_modflag$with_berkeleygw_prefix/library" ;;
+-esac
++if test "x$with_berkeleygw_prefix" = xno; then
++ acx_berkeleygw_ok=disabled
++fi
+
+ acx_berkeleygw_save_LIBS="$LIBS"
+ acx_berkeleygw_save_FCFLAGS="$FCFLAGS"
+@@ -11179,21 +11177,31 @@
+ { $as_echo "$as_me:${as_lineno-$LINENO}: checking for BerkeleyGW" >&5
+ $as_echo_n "checking for BerkeleyGW... " >&6; }
+ if test "$acx_berkeleygw_ok" != disabled; then
+- FCFLAGS="$FCFLAGS_BERKELEYGW $acx_berkeleygw_save_FCFLAGS"
+- LIBS="$LIBS_BERKELEYGW $acx_berkeleygw_save_LIBS"
+- cat > conftest.$ac_ext <<_ACEOF
++ for location in "source" "install"; do
++ if test "$location" = "source"; then
++ LIBS_BERKELEYGW="-L$with_berkeleygw_prefix/library -lBGW_wfn";
++ FCFLAGS_BERKELEYGW="$ax_cv_f90_modflag$with_berkeleygw_prefix/library";
++ else
++ LIBS_BERKELEYGW="-L$with_berkeleygw_prefix/lib -lBGW_wfn";
++ FCFLAGS_BERKELEYGW="$ax_cv_f90_modflag$with_berkeleygw_prefix/include";
++ fi
++
++ FCFLAGS="$FCFLAGS_BERKELEYGW $acx_berkeleygw_save_FCFLAGS"
++ LIBS="$LIBS_BERKELEYGW $acx_berkeleygw_save_LIBS"
++ cat > conftest.$ac_ext <<_ACEOF
+ program main
+
+- use wfn_rho_vxc_io_m
+- call bgw_conf_test()
++ use wfn_rho_vxc_io_m
++ call bgw_conf_test()
+
+ end
+ _ACEOF
+ if ac_fn_fc_try_link "$LINENO"; then :
+- acx_berkeleygw_ok=yes
++ acx_berkeleygw_ok=yes; break
+ fi
+ rm -f core conftest.err conftest.$ac_objext \
+ conftest$ac_exeext conftest.$ac_ext
++ done
+ fi
+ { $as_echo "$as_me:${as_lineno-$LINENO}: result: $acx_berkeleygw_ok ($FCFLAGS_BERKELEYGW $LIBS_BERKELEYGW)" >&5
+ $as_echo "$acx_berkeleygw_ok ($FCFLAGS_BERKELEYGW $LIBS_BERKELEYGW)" >&6; }
+@@ -12655,6 +12664,10 @@
+
</ins><span class="cx"> CFLAGS="$acx_metis_save_CFLAGS"
</span><span class="cx"> LIBS="$acx_metis_save_LIBS"
</span><span class="cx"> + else
</span></span></pre>
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