[143325] trunk/dports/science/gromacs/Portfile

[dstrubbe at macports.org]

Revision: 143325
          https://trac.macports.org/changeset/143325
Author:   dstrubbe at macports.org
Date:     2015-12-10 15:02:25 -0800 (Thu, 10 Dec 2015)
Log Message:
-----------
gromacs: Support MPI variants properly, using the mpi portgroup. I think the previous +openmpi variant had no effect.

Modified Paths:
--------------
    trunk/dports/science/gromacs/Portfile

Modified: trunk/dports/science/gromacs/Portfile
===================================================================
--- trunk/dports/science/gromacs/Portfile	2015-12-10 22:58:17 UTC (rev 143324)
+++ trunk/dports/science/gromacs/Portfile	2015-12-10 23:02:25 UTC (rev 143325)
@@ -4,7 +4,7 @@
 PortSystem          1.0
 PortGroup           muniversal 1.0
 PortGroup           cmake 1.0
-PortGroup           compilers 1.0
+PortGroup           mpi 1.0
 
 name                gromacs
 version             5.1.1
@@ -32,23 +32,31 @@
 depends_build-append \
                     port:pkgconfig
 
-depends_lib         port:libxml2
+# libxml2 actually needed?
+depends_lib-append  port:libxml2
 
 # FIXME: enable use of avx when appropriate, instead of just SSE
 configure.args-append  -DGMX_SIMD:STRING="SSE4.1" -DBUILD_TESTING:BOOL=ON -DGMX_X11:BOOL=ON
 # boost?
 
 compilers.choose    cc cxx
-compilers.setup
+mpi.setup
 
 test.run     yes
 test.target  check
 test.env-append DYLD_LIBRARY_PATH=${worksrcpath}/lib
 
-# FIXME: add mpich; use MPI portgroup. Also, probably this does nothing?
-variant openmpi description {build using openmpi parallelization} {
-    depends_lib-append      port:openmpi
-    configure.args-append   --enable-mpi
+# I encountered this problem with the last test, when using MPI:
+#Program mdrun-mpi-test, VERSION 5.1.1
+#Memory allocation/freeing error:
+#Character buffer too small!
+#For more information and tips for troubleshooting, please check the GROMACS
+#website at http://www.gromacs.org/Documentation/Errors
+
+pre-configure {
+    if {[mpi_variant_isset]} {
+        configure.args-append  -DGMX_MPI:BOOL=ON -DMPIEXEC:STRING="${mpi.exec}"
+    }
 }
 
 if {${name} eq ${subport}} {
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