[144428] trunk/dports/science/berkeleygw/Portfile

[dstrubbe at macports.org]

Revision: 144428
          https://trac.macports.org/changeset/144428
Author:   dstrubbe at macports.org
Date:     2016-01-08 12:48:36 -0800 (Fri, 08 Jan 2016)
Log Message:
-----------
berkeleygw: Add +debug and +hdf5 variants. Better handling of MATHFLAG and use of -append in some places to be sure other options are not being overwritten.

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

Modified: trunk/dports/science/berkeleygw/Portfile
===================================================================
--- trunk/dports/science/berkeleygw/Portfile	2016-01-08 20:19:55 UTC (rev 144427)
+++ trunk/dports/science/berkeleygw/Portfile	2016-01-08 20:48:36 UTC (rev 144428)
@@ -14,9 +14,10 @@
 description         GW/Bethe-Salpeter equation
 long_description    BerkeleyGW is a set of computer codes that calculate the quasiparticle properties \
                     and the optical responses of a large variety of materials from bulk periodic crystals \
-                    to nanostructures such as slabs, wires and molecules, using many-body perturbation theory.
+                    to nanostructures such as slabs, wires and molecules, using many-body perturbation theory \
+                    (the GW approximation and Bethe-Salpeter equation).
 homepage            http://www.berkeleygw.org
-master_sites        http://www.berkeleygw.org/releases
+master_sites        ${homepage}/releases
 
 checksums           rmd160  7e1ce392da45282ef878ed1a53b34184d96c7ca2 \
                     sha256  83deea17ccbd50e9e505f69fadf858595793f9b853ec012722659100d5cf8885
@@ -45,6 +46,7 @@
 # we only use llvm (if at all) for cpp. it should not be a lib dependency. not sure how exactly to do this generally...
 #depends_lib-delete  port:llvm-gcc42
 #depends_build-append  port:llvm-gcc42
+# should only get used in conjunction with +g95 anyway
 
 if {[mpi_variant_isset]} {
     depends_lib-append  port:scalapack
@@ -53,7 +55,7 @@
 # fftw is not universal
 universal_variant   no
 
-# FIXME: add options for fftw-3, hdf5, OpenBLAS(-devel)/accelerate; threads; debug
+# FIXME: add options for fftw-3, OpenBLAS(-devel)/accelerate; threads
 
 # FIXME: this unnecessarily enforces scalapack also had same C compiler as we are using.
 if {[mpi_variant_isset]} {
@@ -63,7 +65,9 @@
 configure {
     system -W ${worksrcpath} "sed 's|/opt/local|${prefix}|' < config/generic.serial.macos.mk > arch.mk"
     reinplace -W ${worksrcpath} "s|MATHFLAG += -DHDF5||" arch.mk
-    system -W ${worksrcpath} "echo 'HDF5LIB=' >> arch.mk"
+    if {![variant_isset hdf5]} {
+        system -W ${worksrcpath} "echo 'HDF5LIB=' >> arch.mk"
+    }
 }
 
 build.target	    all-flavors
@@ -73,9 +77,6 @@
 
 test.run            yes
 
-# refrain from trying to build anything as might be enabled by extra stuff in MATHFLAG
-test.args       MATHFLAG=""
-
 # known problems to be fixed: Graphene incorrectly has kernel_k_interpolation.
 # Si2-SAPO/sapo.inp has pointer being freed was not allocated
 
@@ -98,17 +99,22 @@
 }
 
 pre-build {
-    build.args      LINK="${configure.fc}" CC_COMP=${configure.cxx} C_COMP=${configure.cc} C_LINK=${configure.cxx} \
-                    LAPACKLIB="-L${prefix}/lib/ -lsatlas" MATHFLAG="" FFTWLIB="-L${prefix}/lib/ -ldfftw"
+    build.args-append   LINK="${configure.fc}" CC_COMP=${configure.cxx} C_COMP=${configure.cc} C_LINK=${configure.cxx} \
+                        LAPACKLIB="-L${prefix}/lib/ -lsatlas" FFTWLIB="-L${prefix}/lib/ -ldfftw"
 
+    set mathflag ""
+    if {[variant_isset hdf5]} {
+        set mathflag "${mathflag} -DHDF5"
+    }
+    
     # +g95 must be working in conjunction with +llvm
     if {[variant_isset g95]} {
-                    build.args-append COMPFLAG="-DG95" FCPP="${configure.cpp} -P -ansi" \
-                        F90free="${prefix}/bin/g95 -ffree-form -ffree-line-length-huge -fno-second-underscore" \
-                        MOD_OPT="-fmod="
+        build.args-append COMPFLAG="-DG95" FCPP="${configure.cpp} -P -ansi" \
+                          F90free="${prefix}/bin/g95 -ffree-form -ffree-line-length-huge -fno-second-underscore" \
+                          MOD_OPT="-fmod="
         # test, destroot args needed just to avoid trying to build in the test/openmp directory unnecessarily
-        test.args       COMPFLAG="-DG95"
-        destroot.args   COMPFLAG="-DG95"
+        test.args-append  COMPFLAG="-DG95"
+        destroot.args-append  COMPFLAG="-DG95"
     } else {
         # gcc is default in arch.mk so most things do not need to be modified
         build.args-append FCPP="${configure.cpp} -ansi" \
@@ -116,11 +122,24 @@
     }
 
     if {[mpi_variant_isset]} {
-        build.args-append PARAFLAG="-DMPI" MATHFLAG="-DUSESCALAPACK" C_PARAFLAG="-DPARA" \
-            SCALAPACKLIB="-L${prefix}/lib/ -lscalapack"
+        set mathflag "${mathflag} -DUSESCALAPACK"
+        build.args-append PARAFLAG="-DMPI" C_PARAFLAG="-DPARA" SCALAPACKLIB="-L${prefix}/lib/ -lscalapack"
     }
+
+    build.args-append   MATHFLAG="${mathflag}"
+    test.args-append    MATHFLAG="${mathflag}"
 }
 
+variant debug description {Add debug flags for more checking and output, but slower runs.} {
+    build.args-append    DEBUGFLAG="-DDEBUG -DVERBOSE" C_DEBUGFLAG="-DDEBUG"
+}
+
+variant hdf5 description {Build with HDF5 support for faster epsmat I/O} {
+    depends_lib-append          port:hdf5
+    require_active_variants     port:hdf5 hl
+    compilers.enforce_fortran   hdf5
+}
+
 livecheck.type      none
 # This is broken currently due to changes in the settings to the code's webpage.
 #livecheck.type      regex
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