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<title>[138004] trunk/dports/science/octopus/Portfile</title>
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<dt>Revision</dt> <dd><a href="https://trac.macports.org/changeset/138004">138004</a></dd>
<dt>Author</dt> <dd>dstrubbe@macports.org</dd>
<dt>Date</dt> <dd>2015-06-25 09:54:04 -0700 (Thu, 25 Jun 2015)</dd>
</dl>
<h3>Log Message</h3>
<pre>octopus:
* Enable variants +g95 and +gfortran.
* Disable some variants, with explanations about the problems.
* Improved setting of FCCPP to work with llvm and clang.
* Some changes in OpenMPI have made that --disable-mpi2 is no longer necessary. I am revbumping for this, since use of MPI2 can help performance.
* Set MPIEXEC only when using MPI in the tests, and write a caveat.
* Comment on problem with mpi.setup or at least how I am using it.</pre>
<h3>Modified Paths</h3>
<ul>
<li><a href="#trunkdportsscienceoctopusPortfile">trunk/dports/science/octopus/Portfile</a></li>
</ul>
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<div id="patch">
<h3>Diff</h3>
<a id="trunkdportsscienceoctopusPortfile"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/octopus/Portfile (138003 => 138004)</h4>
<pre class="diff"><span>
<span class="info">--- trunk/dports/science/octopus/Portfile 2015-06-25 16:49:50 UTC (rev 138003)
+++ trunk/dports/science/octopus/Portfile 2015-06-25 16:54:04 UTC (rev 138004)
</span><span class="lines">@@ -6,7 +6,7 @@
</span><span class="cx">
</span><span class="cx"> name octopus
</span><span class="cx"> version 4.1.2
</span><del>-revision 3
</del><ins>+revision 4
</ins><span class="cx"> categories science
</span><span class="cx"> platforms darwin
</span><span class="cx"> license GPL-2+
</span><span class="lines">@@ -25,7 +25,9 @@
</span><span class="cx"> checksums rmd160 0ce62e38bed99e436b83489375fe55e53e64a538 \
</span><span class="cx"> sha256 c43ac301ff035caee667292841c5d9f166da986634cf2623e3f5a8aa86fe7a69
</span><span class="cx">
</span><del>-mpi.setup require_fortran -clang -dragonegg -fortran
</del><ins>+# dragonegg freezes when building; no acceptable way to set FCCPP for gcc5 or gcc6;
+# clang versions are unnecessary and may cause FCCPP trouble too
+mpi.setup require_fortran -dragonegg -gcc5 -gcc6 -clang
</ins><span class="cx"> compilers.enforce_fortran libxc
</span><span class="cx">
</span><span class="cx"> depends_lib port:atlas port:libxc port:fftw-3 port:gsl
</span><span class="lines">@@ -55,21 +57,25 @@
</span><span class="cx"> }
</span><span class="cx">
</span><span class="cx"> pre-configure {
</span><del>- configure.args-append FCCPP="${configure.cpp} -E -ansi"
</del><ins>+ # note: from version 5.0 the configure script will handle this
+ if {[variant_isset llvm]} {
+ configure.args-append FCCPP="${configure.cc} -x c -E -ansi"
+ } elseif {[string match *cpp-mp-* ${configure.cpp}]} {
+ # gcc's cpp will not accept the -E flag
+ configure.args-append FCCPP="${configure.cpp} -ansi"
+ } else {
+ # clang
+ configure.args-append FCCPP="${configure.cc} -E -ansi"
+ }
</ins><span class="cx"> }
</span><span class="cx">
</span><span class="cx"> if {[mpi_variant_isset]} {
</span><span class="cx"> configure.args-delete --disable-mpi
</span><span class="cx"> configure.args-append --enable-mpi --without-external_zoltan
</span><del>-
- if {[variant_isset openmpi] || [variant_isset openmpi-devel]} {
- # an in-place allreduce of lxyz_inv in mesh_init.F90 leads to zeroes afterwards with OpenMPI and MPI2
- configure.args-append --disable-mpi2
- }
</del><span class="cx"> }
</span><span class="cx">
</span><span class="cx"> # More options that could be added:
</span><del>-# variants: berkeleygw, openmp, threads (for fftw, atlas?), scalapack, arpack
</del><ins>+# variants: berkeleygw, openmp, threads (for fftw, atlas?), arpack
</ins><span class="cx"> # no way to turn off PAPI.
</span><span class="cx">
</span><span class="cx"> # libxc does not have universal variant, so octopus cannot either
</span><span class="lines">@@ -79,7 +85,13 @@
</span><span class="cx"> test.target check-full
</span><span class="cx">
</span><span class="cx"> pre-test {
</span><del>- test.env-append MPIEXEC=${prefix}/bin/${mpi.exec}
</del><ins>+ if {[mpi_variant_isset]} {
+ test.env-append MPIEXEC=${prefix}/bin/${mpi.exec}
+ }
+ if {[variant_isset openmpi] || [variant_isset openmpi-devel]} {
+ ui_msg "Note: Test with OpenMPI may hang after periodic_systems/03-sodium_chain.02-ground_state_disp.inp."
+ ui_msg "This does not seem necessarily to indicate a problem with the build."
+ }
</ins><span class="cx"> }
</span><span class="cx">
</span><span class="cx"> variant newuoa description {Build with internal newuoa library for optimal control} {
</span><span class="lines">@@ -119,6 +131,8 @@
</span><span class="cx">
</span><span class="cx"> mpi.setup require
</span><span class="cx"> # FIXME: this unnecessarily enforces scalapack had same C compiler as we are using.
</span><ins>+ # also, if +scalapack but no MPI is used, an internal error from active_variants
+ # is produced rather than saying you need MPI or just adding it to variants as intended.
</ins><span class="cx"> mpi.enforce_variant scalapack
</span><span class="cx"> }
</span><span class="cx">
</span></span></pre>
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