[127559] trunk/dports/science/abinit
dstrubbe at macports.org
dstrubbe at macports.org
Wed Oct 29 09:08:31 PDT 2014
Revision: 127559
https://trac.macports.org/changeset/127559
Author: dstrubbe at macports.org
Date: 2014-10-29 09:08:31 -0700 (Wed, 29 Oct 2014)
Log Message:
-----------
abinit: Disable printing config.log, since the way configure.cmd was set could mean no arguments were passed. Add patchfile to fix OpenMP issue. Remove unnecessary quotation marks in configure arguments. Make etsf_io variant require netcdf variant to reduce duplication in Portfile.
Modified Paths:
--------------
trunk/dports/science/abinit/Portfile
Added Paths:
-----------
trunk/dports/science/abinit/files/patch-src-71_bse-haydock.F90.diff
Modified: trunk/dports/science/abinit/Portfile
===================================================================
--- trunk/dports/science/abinit/Portfile 2014-10-29 15:32:09 UTC (rev 127558)
+++ trunk/dports/science/abinit/Portfile 2014-10-29 16:08:31 UTC (rev 127559)
@@ -44,10 +44,10 @@
#checking for gcc... mpicc-mpich-mp
#checking whether the C compiler works... no
-configure.cmd ./configure || true
-post-configure {
- system -W ${worksrcpath} "cat config.log"
-}
+#configure.cmd ./configure || true
+#post-configure {
+# system -W ${worksrcpath} "cat config.log"
+#}
build.cmd make
use_parallel_build yes
@@ -130,8 +130,10 @@
# No need to check compiler for fftw-3
}
-# fix unnecessary rejection of libxc 2.1.0
-patchfiles patch-configure.diff
+#Fix unnecessary rejection of libxc 2.1.0
+#Fix an openMP syntax error
+patchfiles patch-configure.diff \
+ patch-src-71_bse-haydock.F90.diff
pre-configure {
if { [variant_isset etsf_io] } {
@@ -145,30 +147,30 @@
set dft-flavor "none"
if { [variant_isset libxc] } {
if { ${dft-flavor} eq "none" } {
- set dft-flavor "libxc"
+ set dft-flavor libxc
} else {
- set dft-flavor ${dft-flavor}"+libxc"
+ set dft-flavor ${dft-flavor}+libxc
}
}
if { [variant_isset wannier90] } {
if { ${dft-flavor} eq "none" } {
- set dft-flavor "wannier90"
+ set dft-flavor wannier90
} else {
- set dft-flavor ${dft-flavor}"+wannier90"
+ set dft-flavor ${dft-flavor}+wannier90
}
}
if { [variant_isset bigdft] } {
if { ${dft-flavor} eq "none" } {
- set dft-flavor "bigdft"
+ set dft-flavor bigdft
} else {
- set dft-flavor ${dft-flavor}"+bigdft"
+ set dft-flavor ${dft-flavor}+bigdft
}
}
if { [variant_isset atompaw] } {
if { ${dft-flavor} eq "none" } {
- set dft-flavor "atompaw"
+ set dft-flavor atompaw
} else {
- set dft-flavor ${dft-flavor}"+atompaw"
+ set dft-flavor ${dft-flavor}+atompaw
}
}
configure.args-append --with-dft-flavor="${dft-flavor}"
@@ -244,26 +246,24 @@
variant threads description {Build with support for multi-thread support (openMP)} {
configure.args-append --enable-openmp
configure.fcflags-append -fopenmp
- configure.args-append --with-linalg-libs="-L"${prefix}"/lib -ltatlas"
- configure.args-append --with-linalg-incs="-I"${prefix}"/include"
+ configure.args-append --with-linalg-libs="-L${prefix}/lib -ltatlas"
+ configure.args-append --with-linalg-incs="-I${prefix}/include"
}
variant netcdf description {Build with support for NetCDF transferable I/O} {
depends_lib-append port:netcdf-fortran
- configure.args-append --with-netcdf-incs="-I"${prefix}"/include"
- configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff"
+ configure.args-append --with-netcdf-incs="-I${prefix}/include"
+ configure.args-append --with-netcdf-libs="-L${prefix}/lib -lnetcdf -lnetcdff"
}
-variant etsf_io description {Build with support for ETSF_IO transferable I/O} {
+variant etsf_io requires netcdf description {Build with support for ETSF_IO transferable I/O} {
depends_lib-append port:etsf_io
- configure.args-append --with-etsf-io-incs="-I"${prefix}"/include/gcc"
- configure.args-append --with-netcdf-incs="-I"${prefix}"/include"
- configure.args-append --with-netcdf-libs="-L"${prefix}"/lib -lnetcdf -lnetcdff"
+ configure.args-append --with-etsf-io-incs="-I${prefix}/include/gcc"
}
variant libxc description {Build with support for libXC exchange-correlation library} {
depends_lib-append port:libxc
- configure.args-append --with-libxc-incs="-I"${prefix}"/include"
+ configure.args-append --with-libxc-incs="-I${prefix}/include"
}
variant wannier90 description {Build with support for Wannier90} {
Added: trunk/dports/science/abinit/files/patch-src-71_bse-haydock.F90.diff
===================================================================
--- trunk/dports/science/abinit/files/patch-src-71_bse-haydock.F90.diff (rev 0)
+++ trunk/dports/science/abinit/files/patch-src-71_bse-haydock.F90.diff 2014-10-29 16:08:31 UTC (rev 127559)
@@ -0,0 +1,36 @@
+--- src/71_bse/haydock.F90.orig 2014-10-27 01:17:45.000000000 +0100
++++ src/71_bse/haydock.F90 2014-10-27 01:14:25.000000000 +0100
+@@ -2229,7 +2229,9 @@
+
+ c = czero
+
+- !$OMP PARALLEL DO DEFAULT(none) PRIVATE(A,b,c,is1,iv1,ic1,ibnd_coarse,it,allindices,is,iv,ic,idense,ineighbour,ind_with_nb) SHARED(BSp,overlaps,phi,nbnd_coarse,ophi,grid)
++!$OMP PARALLEL DO DEFAULT(none) PRIVATE(A,b,c,is1,iv1,ic1,ibnd_coarse,it,allindices, &
++!$OMP is,iv,ic,idense,ineighbour,ind_with_nb), &
++!$OMP SHARED(BSp,overlaps,phi,nbnd_coarse,ophi,grid)
+ do ik_dense = 1,grid%nbz_dense
+ ! if( ik_dense is not in my set of k-points)
+ ! ! continue
+@@ -2292,7 +2294,9 @@
+ ABI_MALLOC(b,(grid%ndiv))
+ ABI_MALLOC(c,(grid%ndiv))
+
+- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(none) PRIVATE(is, it_coarse, ibnd_coarse, ineighbour, b, c, tmp) SHARED(allp,BSp,interp_factors,ophi,indices)
++ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(none), &
++ !$OMP PRIVATE(is, it_coarse, ibnd_coarse, ineighbour, b, c, tmp), &
++ !$OMP SHARED(allp,BSp,interp_factors,ophi,indices)
+ do is = 1, BSp%nsppol
+ do ineighbour = 1,8
+
+@@ -2348,7 +2352,10 @@
+
+ c = czero
+
+- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(none) PRIVATE(ineighbour,ik_dense,is1,iv1,ic1,is,iv,ic,A,b,c,ibnd_coarse,ik_coarse,it,idense) SHARED(test,overlaps,ophi,BSp,grid,corresp,nbnd_coarse)
++ !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(none), &
++ !$OMP PRIVATE(ineighbour,ik_dense,is1,iv1,ic1,is,iv,ic,A,b,c,ibnd_coarse, &
++ !$OMP ik_coarse,it,idense), &
++ !$OMP SHARED(test,overlaps,ophi,BSp,grid,corresp,nbnd_coarse)
+ do ineighbour = 1,8
+ do ik_dense = 1,grid%nbz_dense
+ do is1 = 1, Bsp%nsppol
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