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<title>[146029] trunk/dports/science/quantum-espresso</title>
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<dt>Revision</dt> <dd><a href="https://trac.macports.org/changeset/146029">146029</a></dd>
<dt>Author</dt> <dd>dstrubbe@macports.org</dd>
<dt>Date</dt> <dd>2016-02-24 20:16:15 -0800 (Wed, 24 Feb 2016)</dd>
</dl>
<h3>Log Message</h3>
<pre>quantum-espresso: Update to 5.3.0. There is no longer a directory upftools, apparently.</pre>
<h3>Modified Paths</h3>
<ul>
<li><a href="#trunkdportssciencequantumespressoPortfile">trunk/dports/science/quantum-espresso/Portfile</a></li>
<li><a href="#trunkdportssciencequantumespressofilespatchCPVsrcMakefilediff">trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff</a></li>
<li><a href="#trunkdportssciencequantumespressofilespatchMakefilediff">trunk/dports/science/quantum-espresso/files/patch-Makefile.diff</a></li>
<li><a href="#trunkdportssciencequantumespressofilespatchinstallconfigurediff">trunk/dports/science/quantum-espresso/files/patch-install-configure.diff</a></li>
</ul>
</div>
<div id="patch">
<h3>Diff</h3>
<a id="trunkdportssciencequantumespressoPortfile"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/quantum-espresso/Portfile (146028 => 146029)</h4>
<pre class="diff"><span>
<span class="info">--- 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)
</span><span class="lines">@@ -5,8 +5,8 @@
</span><span class="cx"> PortGroup mpi 1.0
</span><span class="cx">
</span><span class="cx"> name quantum-espresso
</span><del>-version 5.2.1
-revision 1
</del><ins>+version 5.3.0
+revision 0
</ins><span class="cx"> categories science
</span><span class="cx"> platforms darwin
</span><span class="cx"> license GPL-2
</span><span class="lines">@@ -21,22 +21,22 @@
</span><span class="cx">
</span><span class="cx"> homepage http://www.quantum-espresso.org
</span><span class="cx"> # get link from http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
</span><del>-set url http://www.qe-forge.org/gf/download/frsrelease/199
</del><ins>+set url http://www.qe-forge.org/gf/download/frsrelease/204
</ins><span class="cx">
</span><del>-master_sites ${url}/855:espresso ${url}/843:atomic ${url}/849:PHonon
</del><ins>+master_sites ${url}/912:espresso ${url}/904:atomic ${url}/905:PHonon
</ins><span class="cx"> distfiles espresso-${version}${extract.suffix}:espresso \
</span><span class="cx"> atomic-${version}${extract.suffix}:atomic \
</span><span class="cx"> PHonon-${version}${extract.suffix}:PHonon
</span><span class="cx">
</span><span class="cx"> checksums espresso-${version}${extract.suffix} \
</span><del>- rmd160 5455784326af9c5421a3bc763de92cc7fc9a04a4 \
- sha256 d98ce66b816fac0bcd8910482dc92bde33f8bff38167f38364f69b8b4d9490ba \
</del><ins>+ rmd160 6ae9741654234bb780bc87b79b640218bf3fa781 \
+ sha256 547363c4822d7ffd9ca85bc77a0c6b91b2885b69ccf6783eeddcdddece308fd8 \
</ins><span class="cx"> atomic-${version}${extract.suffix} \
</span><del>- rmd160 a1af57679dbfaf94beee3fce0dc1c6f09d928fac \
- sha256 1d4f5fc73ba834c7daaffe99f6f1435d28138ef3047bb8f9aee7dff1cc3264e4 \
</del><ins>+ rmd160 d6802aec5efe0025d0b747aea4cba44bfadb6a3c \
+ sha256 8f1a564f668b979b8eaeebd6b6f68c2a60eecd14d6d3c451a7a1e8de06f24d23 \
</ins><span class="cx"> PHonon-${version}${extract.suffix} \
</span><del>- rmd160 a0c0e836057e4939e99b5c02be62548e44693ad9 \
- sha256 21e2e7863080ae0feef8a0baed9776053c9f0cfbf8b08fe18edcac9aa69b8962
</del><ins>+ rmd160 e55c7f3fb816a96e995d136495232f2139c5dd46 \
+ sha256 17e198e421064de072d730c75da0b52a437cf3abe0a030306de97ff22efe9b15
</ins><span class="cx">
</span><span class="cx"> # or vecLibFort, or OpenBLAS(-devel)
</span><span class="cx"> depends_lib-append port:atlas port:fftw-3
</span><span class="lines">@@ -45,7 +45,6 @@
</span><span class="cx"> # remove erroneous use of cpp instead of '-x f95-cpp-input'
</span><span class="cx"> patchfiles patch-install-configure.diff \
</span><span class="cx"> patch-Makefile.diff \
</span><del>- patch-upftools-Makefile.diff \
</del><span class="cx"> patch-PHonon-examples-GRID_example-run_example_3.diff \
</span><span class="cx"> patch-CPV-src-Makefile.diff
</span><span class="cx">
</span><span class="lines">@@ -67,6 +66,7 @@
</span><span class="cx"> }
</span><span class="cx"> }
</span><span class="cx">
</span><ins>+# there is now a testsuite, 'make test-suite'
</ins><span class="cx"> test.run yes
</span><span class="cx">
</span><span class="cx"> # note: this will download some pseudopotentials and maybe other stuff
</span></span></pre></div>
<a id="trunkdportssciencequantumespressofilespatchCPVsrcMakefilediff"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff (146028 => 146029)</h4>
<pre class="diff"><span>
<span class="info">--- 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)
</span><span class="lines">@@ -1,11 +1,11 @@
</span><span class="cx"> --- CPV/src/Makefile.orig 2015-12-16 14:19:27.000000000 -0500
</span><span class="cx"> +++ CPV/src/Makefile 2015-12-16 14:20:02.000000000 -0500
</span><span class="cx"> @@ -115,7 +115,7 @@
</span><del>- manycp.x : manycp.o libcp.a $(QEMODS) $(LIBOBJS)
</del><ins>+ manycp.x : manycp.o libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS)
</ins><span class="cx"> $(LD) $(LDFLAGS) -o manycp.x manycp.o \
</span><del>- libcp.a $(QEMODS) $(LIBOBJS) $(LIBS)
</del><ins>+ libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS) $(LIBS)
</ins><span class="cx"> - - ( cd ../../bin ; ln -fs ../CPV/src/cp.x . )
</span><span class="cx"> + - ( cd ../../bin ; ln -fs ../CPV/src/manycp.x . )
</span><span class="cx">
</span><del>- cp.x : cprstart.o libcp.a $(QEMODS) $(LIBOBJS)
</del><ins>+ cp.x : cprstart.o libcp.a $(QEMODS) $(QEFFT) $(LIBOBJS)
</ins><span class="cx"> $(LD) $(LDFLAGS) -o cp.x cprstart.o \
</span></span></pre></div>
<a id="trunkdportssciencequantumespressofilespatchMakefilediff"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/quantum-espresso/files/patch-Makefile.diff (146028 => 146029)</h4>
<pre class="diff"><span>
<span class="info">--- 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)
</span><span class="lines">@@ -1,13 +1,13 @@
</span><span class="cx"> --- Makefile.orig 2015-12-12 00:59:01.000000000 -0500
</span><span class="cx"> +++ Makefile 2015-12-12 01:00:25.000000000 -0500
</span><del>-@@ -47,6 +47,10 @@
</del><ins>+@@ -62,6 +62,10 @@
</ins><span class="cx"> # If "|| exit 1" is not present, the error code from make in subdirectories
</span><span class="cx"> # is not returned and make goes on even if compilation has failed
</span><del>- #
</del><ins>+
</ins><span class="cx"> +
</span><span class="cx"> +all-j :
</span><span class="cx"> + $(MAKE) pw && $(MAKE) pp && $(MAKE) ph && $(MAKE) ld1 && $(MAKE) upf && $(MAKE) cp
</span><span class="cx"> +
</span><del>- pw : bindir mods liblapack libblas libs libiotk
</del><ins>+ pw : bindir libfft mods liblapack libblas libs libiotk
</ins><span class="cx"> if test -d PW ; then \
</span><span class="cx"> ( cd PW ; $(MAKE) TLDEPS= all || exit 1) ; fi
</span></span></pre></div>
<a id="trunkdportssciencequantumespressofilespatchinstallconfigurediff"></a>
<div class="modfile"><h4>Modified: trunk/dports/science/quantum-espresso/files/patch-install-configure.diff (146028 => 146029)</h4>
<pre class="diff"><span>
<span class="info">--- trunk/dports/science/quantum-espresso/files/patch-install-configure.diff 2016-02-25 03:01:41 UTC (rev 146028)
+++ trunk/dports/science/quantum-espresso/files/patch-install-configure.diff 2016-02-25 04:16:15 UTC (rev 146029)
</span><span class="lines">@@ -1,6 +1,6 @@
</span><del>---- install/configure.orig 2015-11-17 15:08:49.000000000 -0800
-+++ install/configure 2015-11-17 21:42:23.000000000 -0800
-@@ -3424,98 +3424,6 @@
</del><ins>+--- install/configure.orig 2016-02-24 19:24:19.000000000 -0500
++++ install/configure 2016-02-24 19:25:32.000000000 -0500
+@@ -3327,105 +3327,6 @@
</ins><span class="cx"> mpif90=$FC
</span><span class="cx"> fi
</span><span class="cx">
</span><span class="lines">@@ -18,11 +18,12 @@
</span><span class="cx"> - eko_version=`$mpif90 -v 2>&1 | grep "PathScale EKOPath"`
</span><span class="cx"> - pathf95_version=`$mpif90 -v 2>&1 | grep "PathScale"`
</span><span class="cx"> - gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
</span><ins>+- nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
</ins><span class="cx"> - #
</span><span class="cx"> - if test "$ifort_version" != ""
</span><span class="cx"> - then
</span><span class="cx"> - version=`$mpif90 -V 2>&1 | grep Version |
</span><del>-- sed 's/.*Version//' | awk '{print $1}'`
</del><ins>+- sed 's/.*Version//' | awk '{print }'`
</ins><span class="cx"> - ifort_version=`echo $version | sed 's/\..*//'`
</span><span class="cx"> - echo "${ECHO_T}ifort $version"
</span><span class="cx"> - f90_in_mpif90="ifort"
</span><span class="lines">@@ -41,46 +42,52 @@
</span><span class="cx"> - fi
</span><span class="cx"> - elif test "$sunf95_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $sunf95_version | awk '{print $5}'`
</del><ins>+- version=`echo $sunf95_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}sunf95 $version"
</span><span class="cx"> - f90_in_mpif90="sunf95"
</span><span class="cx"> - elif test "$openf95_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $openf95_version | awk '{print $5}'`
</del><ins>+- version=`echo $openf95_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}openf95 $version"
</span><span class="cx"> - f90_in_mpif90="openf95"
</span><span class="cx"> - elif test "$pgf_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $pgf_version | awk '{print $2}'`
</del><ins>+- version=`echo $pgf_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}pgf90 $version"
</span><span class="cx"> - f90_in_mpif90="pgf90"
</span><span class="cx"> - # flag to test MKL with PGI
</span><span class="cx"> - MKL_FLAGS="-pgf90libs"
</span><span class="cx"> - elif test "$enzo_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $enzo_version | awk '{print $6}'`
</del><ins>+- version=`echo $enzo_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}pathf95 $version"
</span><span class="cx"> - f90_in_mpif90="pathf95"
</span><span class="cx"> - elif test "$eko_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $eko_version | awk '{print $6}'`
</del><ins>+- version=`echo $eko_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}pathf95 $version"
</span><span class="cx"> - f90_in_mpif90="pathf95"
</span><span class="cx"> - elif test "$g95_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $g95_version | awk '{print $3}'`
</del><ins>+- version=`echo $g95_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}g95 $version"
</span><span class="cx"> - f90_in_mpif90="g95"
</span><span class="cx"> - elif test "$pathf95_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $pathf95_version | awk '{print $5}'`
</del><ins>+- version=`echo $pathf95_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}pathf95 $version"
</span><span class="cx"> - f90_in_mpif90="pathf95"
</span><span class="cx"> - elif test "$gfortran_version" != ""
</span><span class="cx"> - then
</span><del>-- version=`echo $gfortran_version | awk '{print $3}'`
</del><ins>+- version=`echo $gfortran_version | awk '{print }'`
</ins><span class="cx"> - echo "${ECHO_T}gfortran $version"
</span><span class="cx"> - f90_in_mpif90="gfortran"
</span><ins>+- elif test "$nagfor_version" != ""
+- then
+- # NAG 6.0 has the codename attached to version number... annoying
+- version=`echo $nagfor_version | awk '{print }'`
+- echo "${ECHO_T}nagfor $version"
+- f90_in_mpif90="nagfor"
</ins><span class="cx"> - else
</span><span class="cx"> - echo "${ECHO_T}unknown, assuming gfortran"
</span><span class="cx"> - f90_in_mpif90="gfortran"
</span><span class="lines">@@ -99,17 +106,17 @@
</span><span class="cx"> echo setting F90... $f90
</span><span class="cx"> echo setting MPIF90... $mpif90
</span><span class="cx">
</span><del>-@@ -5621,230 +5529,6 @@
</del><ins>+@@ -5676,246 +5577,6 @@
</ins><span class="cx">
</span><span class="cx"> echo using F90... $f90
</span><span class="cx">
</span><span class="cx"> -case "$arch:$f90_version" in
</span><span class="cx"> -ia32:ifort* | ia64:ifort* | x86_64:ifort* | mac686:ifort* | crayxt*:ifort* )
</span><del>-- try_fflags="-O2 -assume byterecl -g -traceback"
</del><ins>+- try_fflags="-O2 -assume byterecl -g -traceback -par-report0 -vec-report0"
</ins><span class="cx"> - if test "$use_debug" -eq 1; then
</span><span class="cx"> - try_fflags="$try_fflags -fpe0 -CB"
</span><span class="cx"> - fi
</span><del>-- try_fflags_nomain="-nofor_main"
</del><ins>+- try_fflags_nomain="-nofor_main"
</ins><span class="cx"> - try_fflags_openmp="-openmp"
</span><span class="cx"> - try_f90flags="\$(FFLAGS) -nomodule"
</span><span class="cx"> - try_fflags_noopt="-O0 -assume byterecl -g -traceback"
</span><span class="lines">@@ -119,6 +126,22 @@
</span><span class="cx"> - try_dflags="$try_dflags -D__INTEL"
</span><span class="cx"> - pre_fdflags="-fpp "
</span><span class="cx"> - ;;
</span><ins>+-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
+- ;;
</ins><span class="cx"> -ia32:pgf* | ia64:pgf* | x86_64:pgf* )
</span><span class="cx"> - try_fflags_nomain="-Mnomain"
</span><span class="cx"> - try_fflags="-fast -r8"
</span></span></pre>
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