[146029] trunk/dports/science/quantum-espresso
dstrubbe at macports.org
dstrubbe at macports.org
Wed Feb 24 20:16:15 PST 2016
Revision: 146029
https://trac.macports.org/changeset/146029
Author: dstrubbe at macports.org
Date: 2016-02-24 20:16:15 -0800 (Wed, 24 Feb 2016)
Log Message:
-----------
quantum-espresso: Update to 5.3.0. There is no longer a directory upftools, apparently.
Modified Paths:
--------------
trunk/dports/science/quantum-espresso/Portfile
trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff
trunk/dports/science/quantum-espresso/files/patch-Makefile.diff
trunk/dports/science/quantum-espresso/files/patch-install-configure.diff
Modified: trunk/dports/science/quantum-espresso/Portfile
===================================================================
--- trunk/dports/science/quantum-espresso/Portfile 2016-02-25 03:01:41 UTC (rev 146028)
+++ trunk/dports/science/quantum-espresso/Portfile 2016-02-25 04:16:15 UTC (rev 146029)
@@ -5,8 +5,8 @@
PortGroup mpi 1.0
name quantum-espresso
-version 5.2.1
-revision 1
+version 5.3.0
+revision 0
categories science
platforms darwin
license GPL-2
@@ -21,22 +21,22 @@
homepage http://www.quantum-espresso.org
# get link from http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
-set url http://www.qe-forge.org/gf/download/frsrelease/199
+set url http://www.qe-forge.org/gf/download/frsrelease/204
-master_sites ${url}/855:espresso ${url}/843:atomic ${url}/849:PHonon
+master_sites ${url}/912:espresso ${url}/904:atomic ${url}/905:PHonon
distfiles espresso-${version}${extract.suffix}:espresso \
atomic-${version}${extract.suffix}:atomic \
PHonon-${version}${extract.suffix}:PHonon
checksums espresso-${version}${extract.suffix} \
- rmd160 5455784326af9c5421a3bc763de92cc7fc9a04a4 \
- sha256 d98ce66b816fac0bcd8910482dc92bde33f8bff38167f38364f69b8b4d9490ba \
+ rmd160 6ae9741654234bb780bc87b79b640218bf3fa781 \
+ sha256 547363c4822d7ffd9ca85bc77a0c6b91b2885b69ccf6783eeddcdddece308fd8 \
atomic-${version}${extract.suffix} \
- rmd160 a1af57679dbfaf94beee3fce0dc1c6f09d928fac \
- sha256 1d4f5fc73ba834c7daaffe99f6f1435d28138ef3047bb8f9aee7dff1cc3264e4 \
+ rmd160 d6802aec5efe0025d0b747aea4cba44bfadb6a3c \
+ sha256 8f1a564f668b979b8eaeebd6b6f68c2a60eecd14d6d3c451a7a1e8de06f24d23 \
PHonon-${version}${extract.suffix} \
- rmd160 a0c0e836057e4939e99b5c02be62548e44693ad9 \
- sha256 21e2e7863080ae0feef8a0baed9776053c9f0cfbf8b08fe18edcac9aa69b8962
+ rmd160 e55c7f3fb816a96e995d136495232f2139c5dd46 \
+ sha256 17e198e421064de072d730c75da0b52a437cf3abe0a030306de97ff22efe9b15
# or vecLibFort, or OpenBLAS(-devel)
depends_lib-append port:atlas port:fftw-3
@@ -45,7 +45,6 @@
# remove erroneous use of cpp instead of '-x f95-cpp-input'
patchfiles patch-install-configure.diff \
patch-Makefile.diff \
- patch-upftools-Makefile.diff \
patch-PHonon-examples-GRID_example-run_example_3.diff \
patch-CPV-src-Makefile.diff
@@ -67,6 +66,7 @@
}
}
+# there is now a testsuite, 'make test-suite'
test.run yes
# note: this will download some pseudopotentials and maybe other stuff
Modified: trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff
===================================================================
--- trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff 2016-02-25 03:01:41 UTC (rev 146028)
+++ trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff 2016-02-25 04:16:15 UTC (rev 146029)
@@ -1,11 +1,11 @@
--- CPV/src/Makefile.orig 2015-12-16 14:19:27.000000000 -0500
+++ CPV/src/Makefile 2015-12-16 14:20:02.000000000 -0500
@@ -115,7 +115,7 @@
- manycp.x : manycp.o libcp.a $(QEMODS) $(LIBOBJS)
+ manycp.x : manycp.o libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS)
$(LD) $(LDFLAGS) -o manycp.x manycp.o \
- libcp.a $(QEMODS) $(LIBOBJS) $(LIBS)
+ libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS) $(LIBS)
- - ( cd ../../bin ; ln -fs ../CPV/src/cp.x . )
+ - ( cd ../../bin ; ln -fs ../CPV/src/manycp.x . )
- cp.x : cprstart.o libcp.a $(QEMODS) $(LIBOBJS)
+ cp.x : cprstart.o libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS)
$(LD) $(LDFLAGS) -o cp.x cprstart.o \
Modified: trunk/dports/science/quantum-espresso/files/patch-Makefile.diff
===================================================================
--- trunk/dports/science/quantum-espresso/files/patch-Makefile.diff 2016-02-25 03:01:41 UTC (rev 146028)
+++ trunk/dports/science/quantum-espresso/files/patch-Makefile.diff 2016-02-25 04:16:15 UTC (rev 146029)
@@ -1,13 +1,13 @@
--- Makefile.orig 2015-12-12 00:59:01.000000000 -0500
+++ Makefile 2015-12-12 01:00:25.000000000 -0500
-@@ -47,6 +47,10 @@
+@@ -62,6 +62,10 @@
# If "|| exit 1" is not present, the error code from make in subdirectories
# is not returned and make goes on even if compilation has failed
- #
+
+
+all-j :
+ $(MAKE) pw && $(MAKE) pp && $(MAKE) ph && $(MAKE) ld1 && $(MAKE) upf && $(MAKE) cp
+
- pw : bindir mods liblapack libblas libs libiotk
+ pw : bindir libfft mods liblapack libblas libs libiotk
if test -d PW ; then \
( cd PW ; $(MAKE) TLDEPS= all || exit 1) ; fi
Modified: trunk/dports/science/quantum-espresso/files/patch-install-configure.diff
===================================================================
--- trunk/dports/science/quantum-espresso/files/patch-install-configure.diff 2016-02-25 03:01:41 UTC (rev 146028)
+++ trunk/dports/science/quantum-espresso/files/patch-install-configure.diff 2016-02-25 04:16:15 UTC (rev 146029)
@@ -1,6 +1,6 @@
---- install/configure.orig 2015-11-17 15:08:49.000000000 -0800
-+++ install/configure 2015-11-17 21:42:23.000000000 -0800
-@@ -3424,98 +3424,6 @@
+--- install/configure.orig 2016-02-24 19:24:19.000000000 -0500
++++ install/configure 2016-02-24 19:25:32.000000000 -0500
+@@ -3327,105 +3327,6 @@
mpif90=$FC
fi
@@ -18,11 +18,12 @@
- eko_version=`$mpif90 -v 2>&1 | grep "PathScale EKOPath"`
- pathf95_version=`$mpif90 -v 2>&1 | grep "PathScale"`
- gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
+- nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
- #
- if test "$ifort_version" != ""
- then
- version=`$mpif90 -V 2>&1 | grep Version |
-- sed 's/.*Version//' | awk '{print $1}'`
+- sed 's/.*Version//' | awk '{print }'`
- ifort_version=`echo $version | sed 's/\..*//'`
- echo "${ECHO_T}ifort $version"
- f90_in_mpif90="ifort"
@@ -41,46 +42,52 @@
- fi
- elif test "$sunf95_version" != ""
- then
-- version=`echo $sunf95_version | awk '{print $5}'`
+- version=`echo $sunf95_version | awk '{print }'`
- echo "${ECHO_T}sunf95 $version"
- f90_in_mpif90="sunf95"
- elif test "$openf95_version" != ""
- then
-- version=`echo $openf95_version | awk '{print $5}'`
+- version=`echo $openf95_version | awk '{print }'`
- echo "${ECHO_T}openf95 $version"
- f90_in_mpif90="openf95"
- elif test "$pgf_version" != ""
- then
-- version=`echo $pgf_version | awk '{print $2}'`
+- version=`echo $pgf_version | awk '{print }'`
- echo "${ECHO_T}pgf90 $version"
- f90_in_mpif90="pgf90"
- # flag to test MKL with PGI
- MKL_FLAGS="-pgf90libs"
- elif test "$enzo_version" != ""
- then
-- version=`echo $enzo_version | awk '{print $6}'`
+- version=`echo $enzo_version | awk '{print }'`
- echo "${ECHO_T}pathf95 $version"
- f90_in_mpif90="pathf95"
- elif test "$eko_version" != ""
- then
-- version=`echo $eko_version | awk '{print $6}'`
+- version=`echo $eko_version | awk '{print }'`
- echo "${ECHO_T}pathf95 $version"
- f90_in_mpif90="pathf95"
- elif test "$g95_version" != ""
- then
-- version=`echo $g95_version | awk '{print $3}'`
+- version=`echo $g95_version | awk '{print }'`
- echo "${ECHO_T}g95 $version"
- f90_in_mpif90="g95"
- elif test "$pathf95_version" != ""
- then
-- version=`echo $pathf95_version | awk '{print $5}'`
+- version=`echo $pathf95_version | awk '{print }'`
- echo "${ECHO_T}pathf95 $version"
- f90_in_mpif90="pathf95"
- elif test "$gfortran_version" != ""
- then
-- version=`echo $gfortran_version | awk '{print $3}'`
+- version=`echo $gfortran_version | awk '{print }'`
- echo "${ECHO_T}gfortran $version"
- f90_in_mpif90="gfortran"
+- elif test "$nagfor_version" != ""
+- then
+- # NAG 6.0 has the codename attached to version number... annoying
+- version=`echo $nagfor_version | awk '{print }'`
+- echo "${ECHO_T}nagfor $version"
+- f90_in_mpif90="nagfor"
- else
- echo "${ECHO_T}unknown, assuming gfortran"
- f90_in_mpif90="gfortran"
@@ -99,17 +106,17 @@
echo setting F90... $f90
echo setting MPIF90... $mpif90
-@@ -5621,230 +5529,6 @@
+@@ -5676,246 +5577,6 @@
echo using F90... $f90
-case "$arch:$f90_version" in
-ia32:ifort* | ia64:ifort* | x86_64:ifort* | mac686:ifort* | crayxt*:ifort* )
-- try_fflags="-O2 -assume byterecl -g -traceback"
+- try_fflags="-O2 -assume byterecl -g -traceback -par-report0 -vec-report0"
- if test "$use_debug" -eq 1; then
- try_fflags="$try_fflags -fpe0 -CB"
- fi
-- try_fflags_nomain="-nofor_main"
+- try_fflags_nomain="-nofor_main"
- try_fflags_openmp="-openmp"
- try_f90flags="\$(FFLAGS) -nomodule"
- try_fflags_noopt="-O0 -assume byterecl -g -traceback"
@@ -119,6 +126,22 @@
- try_dflags="$try_dflags -D__INTEL"
- pre_fdflags="-fpp "
- ;;
+-x86_64:nagfor* )
+- try_fflags="-O3 -kind=byte -dcfuns -mismatch"
+- if test "$use_debug" -eq 1; then
+- try_fflags="$try_fflags -g"
+- fi
+- try_fflags_nomain=""
+- try_fflags_openmp="-openmp"
+- try_f90flags="-O3 -kind=byte -dcfuns -mismatch"
+- try_fflags_noopt="-O0 -kind=byte -dcfuns -mismatch"
+- try_ldflags=""
+- try_ldflags_static="-unsharedrts"
+- try_ldflags_openmp="-openmp"
+- # -D__GFORTRAN needed
+- try_dflags="$try_dflags -D__NAG -D__GFORTRAN"
+- have_cpp=0
+- ;;
-ia32:pgf* | ia64:pgf* | x86_64:pgf* )
- try_fflags_nomain="-Mnomain"
- try_fflags="-fast -r8"
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