[142274] trunk/dports/science/octopus
dstrubbe at macports.org
dstrubbe at macports.org
Sat Dec 12 05:03:58 PST 2015
Revision: 142274
https://trac.macports.org/changeset/142274
Author: dstrubbe at macports.org
Date: 2015-11-08 18:47:32 -0800 (Sun, 08 Nov 2015)
Log Message:
-----------
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.
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 2015-11-09 02:34:16 UTC (rev 142273)
+++ trunk/dports/science/octopus/Portfile 2015-11-09 02:47:32 UTC (rev 142274)
@@ -31,10 +31,11 @@
# clang versions are unnecessary
# dragonegg34-gcc46 segfaults on varia.c
mpi.setup require_fortran -dragonegg34 -gcc5 -gcc6 -clang
+
+# this incorrectly passes if libxc +gcc5, octopus +mpich, mpich-default +gcc49
compilers.enforce_fortran libxc
depends_lib port:libxc port:fftw-3 port:gsl
-# openblas or accelerate/veclibfort instead of atlas?
configure.args --with-libxc-prefix=${prefix} --with-fft-lib="-L${prefix}/lib -lfftw3" \
--disable-gdlib --without-sparskit --with-netcdf-prefix=no \
@@ -74,7 +75,7 @@
}
# More options that could be added:
-# variants: berkeleygw, openmp, threads (for fftw, atlas?), (p)arpack, maxdim4, metis, parmetis
+# variants: openmp, threads (for fftw, atlas?), maxdim4
# no way to turn off PAPI, but there is no port for this anyway.
# libxc does not have universal variant, so octopus cannot either
@@ -135,7 +136,7 @@
depends_lib-append port:gd2
}
-variant scalapack description {Build with ScaLAPACK} {
+variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
configure.args-delete --with-blacs=no
configure.args-delete --with-scalapack=no
configure.args-append --with-blacs=${prefix}/lib/libscalapack.dylib
@@ -217,6 +218,21 @@
mpi.enforce_variant parmetis
}
+variant berkeleygw description {Build with BerkeleyGW output support} {
+ depends_lib-append port:berkeleygw
+ configure.args-delete --with-berkeleygw-prefix=no
+ configure.args-append --with-berkeleygw-prefix=${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} { }
+
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 2015-11-09 02:34:16 UTC (rev 142273)
+++ trunk/dports/science/octopus/files/patch-configure.diff 2015-11-09 02:47:32 UTC (rev 142274)
@@ -1,7 +1,70 @@
---- configure 2015-10-09 12:11:54.000000000 -0400
-+++ configure.new 2015-10-09 12:11:38.000000000 -0400
-@@ -12674,6 +12674,10 @@
+--- configure 2015-11-08 13:28:49.000000000 -0500
++++ configure.newer 2015-11-08 13:25:15.000000000 -0500
+@@ -10214,7 +10214,8 @@
+ { $as_echo "$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 $LIBS_BERKELEYGW)" >&6; }
+@@ -12655,6 +12664,10 @@
+
CFLAGS="$acx_metis_save_CFLAGS"
LIBS="$acx_metis_save_LIBS"
+ else
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