<pre style='margin:0'>
David Strubbe (dstrubbe) pushed a commit to branch master
in repository macports-ports.
</pre>
<p><a href="https://github.com/macports/macports-ports/commit/99c0c359032c176e0d99aef5ddecf2e10f5fc5ed">https://github.com/macports/macports-ports/commit/99c0c359032c176e0d99aef5ddecf2e10f5fc5ed</a></p>
<pre style="white-space: pre; background: #F8F8F8">The following commit(s) were added to refs/heads/master by this push:
<span style='display:block; white-space:pre;color:#404040;'> new 99c0c35 quantum-espresso: Update to 6.2.
</span>99c0c35 is described below
<span style='display:block; white-space:pre;color:#808000;'>commit 99c0c359032c176e0d99aef5ddecf2e10f5fc5ed
</span>Author: David Strubbe <dstrubbe@macports.org>
AuthorDate: Wed Nov 8 16:49:57 2017 -0800
<span style='display:block; white-space:pre;color:#404040;'> quantum-espresso: Update to 6.2.
</span>---
science/quantum-espresso/Portfile | 38 ++++++++++++++--------
science/quantum-espresso/files/patch-Makefile.diff | 9 ++---
.../files/patch-install-m4-x_ac_qe_mpif90.m4.diff | 9 +++++
3 files changed, 38 insertions(+), 18 deletions(-)
<span style='display:block; white-space:pre;color:#808080;'>diff --git a/science/quantum-espresso/Portfile b/science/quantum-espresso/Portfile
</span><span style='display:block; white-space:pre;color:#808080;'>index 37e5fa9..c242b13 100644
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>--- a/science/quantum-espresso/Portfile
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>+++ b/science/quantum-espresso/Portfile
</span><span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -5,12 +5,11 @@ PortGroup mpi 1.0
</span> PortGroup linear_algebra 1.0
name quantum-espresso
<span style='display:block; white-space:pre;background:#ffe0e0;'>-version 6.1
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+version 6.2
</span> categories science
platforms darwin
license GPL-2
maintainers dstrubbe openmaintainer
<span style='display:block; white-space:pre;background:#ffe0e0;'>-revision 1
</span>
description Plane-wave density-functional theory code
<span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -21,16 +20,16 @@ long_description An integrated suite of open-source computer codes for electr
</span>
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
<span style='display:block; white-space:pre;background:#ffe0e0;'>-set url http://www.qe-forge.org/gf/download/frsrelease/240
</span><span style='display:block; white-space:pre;background:#ffe0e0;'>-master_sites ${url}/1075:espresso ${url}/1072:examples
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+set url http://www.qe-forge.org/gf/download/frsrelease/244
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+master_sites ${url}/1114:espresso ${url}/1115:examples
</span> distfiles qe-${version}${extract.suffix}:espresso \
qe-${version}-examples${extract.suffix}:examples
checksums qe-${version}${extract.suffix} \
<span style='display:block; white-space:pre;background:#ffe0e0;'>- rmd160 0565aac0e2f0fa432229d382da9cbc815fada386 \
</span><span style='display:block; white-space:pre;background:#ffe0e0;'>- sha256 4c19c8076b95d01ac298982cfc3e1b5f60611fb6cf4175689aef2f350c5e23bf \
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ rmd160 43b37a7f4bc22c2c02fad6d3c3d259a348d516aa \
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ sha256 c5b7db155e01ebfba2c7977df94bd6e70ca8fe9fb51fb08aa2a8a3ef4398325d \
</span> qe-${version}-examples${extract.suffix} \
<span style='display:block; white-space:pre;background:#ffe0e0;'>- rmd160 1536f226e09a207fb599f5afcb4a87051f76d14e \
</span><span style='display:block; white-space:pre;background:#ffe0e0;'>- sha256 0374748374e807e81b1b24379e9a1860e556e50f33c4181d4b3fa1fa1f092ed6
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ rmd160 ab9d1411fe1349380dbd9f2494172d7248b2f425 \
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ sha256 b98a99edde9bbe199469e9d354206383ea3e8a5b0cc90efbbfe40fae040fc225
</span>
depends_lib-append port:fftw-3
<span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -51,7 +50,10 @@ mpi.setup default require_fortran -g95
</span> configure.optflags -O3
post-extract {
<span style='display:block; white-space:pre;background:#ffe0e0;'>- move ${worksrcpath}/../Examples ${worksrcpath}
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ file mkdir ${worksrcpath}/Examples
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ move ${worksrcpath}/../PW/examples ${worksrcpath}/PW/
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ move ${worksrcpath}/../PHonon/examples ${worksrcpath}/PHonon/
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ move ${worksrcpath}/../PP/examples ${worksrcpath}/PP/
</span> }
pre-test {
<span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -63,7 +65,8 @@ pre-test {
</span> set njobs 1
set n2jobs 1
}
<span style='display:block; white-space:pre;background:#ffe0e0;'>- reinplace -W ${worksrcpath} "s|PARA_PREFIX=\" \"|PARA_PREFIX=\"${mpi.exec} -n ${njobs}\"|" environment_variables
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ reinplace -W ${worksrcpath} "s|PARA_PREFIX=\" \"||" environment_variables
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ reinplace -W ${worksrcpath} "s|PARA_PREFIX=\"mpirun -np 4\"|PARA_PREFIX=\"${mpi.exec} -n ${njobs}\"|" environment_variables
</span> reinplace -W ${worksrcpath} "s|PARA_IMAGE_PREFIX=\"mpirun -np 4\"|PARA_IMAGE_PREFIX=\"${mpi.exec} -n ${n2jobs}\"|" environment_variables
}
}
<span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -74,22 +77,23 @@ test.run yes
</span> # note: this will download some pseudopotentials and maybe other stuff
test {
ui_msg "Running PW examples"
<span style='display:block; white-space:pre;background:#ffe0e0;'>- system -W ${worksrcpath}/Examples/PW "./run_all_examples"
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ system -W ${worksrcpath}/PW/examples "./run_all_examples"
</span>
# some PHonon tests will use gnuplot if available
ui_msg "Running PHonon examples"
<span style='display:block; white-space:pre;background:#ffe0e0;'>- system -W ${worksrcpath}/Examples/PHonon "./run_all_examples"
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ system -W ${worksrcpath}/PHonon/examples "./run_all_examples"
</span>
# WAN90_example will not run since wannier90.x (from Wannier90 port) would be needed.
# example02 was found to fail in parallel with MPI_Bcast error
ui_msg "Running PP examples"
<span style='display:block; white-space:pre;background:#ffe0e0;'>- system -W ${worksrcpath}/Examples/PP "./run_all_examples"
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ system -W ${worksrcpath}/PP/examples "./run_all_examples"
</span>
# add examples for atomic
ui_msg "Inspect logfile (and results directories) to see if tests passed."
}
<span style='display:block; white-space:pre;background:#ffe0e0;'>-configure.args-append --prefix=${destroot}${prefix} --with-scalapack=no
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+configure.args-replace --prefix=${destroot}${prefix} --prefix=${prefix}
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+configure.args-append --with-scalapack=no
</span>
pre-configure {
# using cpp separately does not work because it tries to output .f90 to .F90, which is the same file in OSX
<span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -105,6 +109,12 @@ pre-configure {
</span> }
}
<span style='display:block; white-space:pre;background:#e0ffe0;'>+# libxc support appears to be very experimental for now, so we will not enable it
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+#post-configure {
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+# reinplace -W ${worksrcpath} "s|DFLAGS =|DFLAGS = -D__LIBXC|" make.inc
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+# reinplace -W ${worksrcpath} "s|LIBS =|LIBS = -L${prefix} -lxc -lxcf90|" make.inc
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+#}
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+
</span> variant scalapack description {Build with ScaLAPACK for parallel linear algebra} {
depends_lib-append port:scalapack
configure.args-delete --with-scalapack=no
<span style='display:block; white-space:pre;color:#808080;'>diff --git a/science/quantum-espresso/files/patch-Makefile.diff b/science/quantum-espresso/files/patch-Makefile.diff
</span><span style='display:block; white-space:pre;color:#808080;'>index 88d1a99..7ad5372 100644
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>--- a/science/quantum-espresso/files/patch-Makefile.diff
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>+++ b/science/quantum-espresso/files/patch-Makefile.diff
</span><span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -1,24 +1,25 @@
</span> --- Makefile.orig 2016-10-18 14:56:06.000000000 -0700
+++ Makefile 2016-10-18 14:59:34.000000000 -0700
<span style='display:block; white-space:pre;background:#ffe0e0;'>-@@ -64,6 +64,9 @@
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+@@ -64,6 +64,10 @@
</span> # 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 && $(MAKE) cp
<span style='display:block; white-space:pre;background:#e0ffe0;'>++ #$(MAKE) libfox && $(MAKE) pw && $(MAKE) pp && $(MAKE) ph && $(MAKE) ld1 && $(MAKE) upf && $(MAKE) cp
</span> +
<span style='display:block; white-space:pre;background:#ffe0e0;'>- pw : bindir libfft libla mods liblapack libs libiotk
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ pw : bindir libfft libdavid libcg libla libutil mods liblapack libs libiotk
</span> if test -d PW ; then \
( cd PW ; $(MAKE) TLDEPS= all || exit 1) ; fi
@@ -77,8 +80,9 @@
( cd CPV ; $(MAKE) TLDEPS= all || exit 1) ; fi
<span style='display:block; white-space:pre;background:#ffe0e0;'>- ph : bindir libfft libla mods libs pw lrmods
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ ph : bindir libfft libla libutil mods libs pw lrmods
</span> - if test -d PHonon; then \
- (cd PHonon; $(MAKE) all || exit 1) ; fi
+ ( cd PHonon/PH && $(MAKE) all ; cd .. || exit 1 )
+ ( cd PHonon/Gamma && $(MAKE) all ; cd .. || exit 1 )
+ ( cd PHonon/FD && $(MAKE) all ; cd .. || exit 1 )
<span style='display:block; white-space:pre;background:#ffe0e0;'>- neb : bindir libfft libla mods libs pw
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ neb : bindir libfft libla libutil mods libs pw
</span> if test -d NEB; then \
<span style='display:block; white-space:pre;color:#808080;'>diff --git a/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff b/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff
</span><span style='display:block; white-space:pre;color:#808080;'>index d29a9f3..c6950d2 100644
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>--- a/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff
</span><span style='display:block; white-space:pre;background:#e0e0ff;'>+++ b/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff
</span><span style='display:block; white-space:pre;background:#e0e0e0;'>@@ -9,3 +9,12 @@
</span> if test "$mpif90" = "" ; then
mpif90="$try_mpif90 $f90"
AC_PROG_FC($mpif90)
<span style='display:block; white-space:pre;background:#e0ffe0;'>+@@ -205,8 +205,6 @@
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ # check if serial and parallel compiler are the same
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ if test "$f90" != "$f90_in_mpif90"; then
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ AC_MSG_WARN([parallel compiler $mpif90 uses $f90_in_mpif90, but serial compiler $f90 was detected])
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+- AC_MSG_WARN([assuming F90=$f90_in_mpif90, discarding $f90])
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ fi
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+- f90=$f90_in_mpif90
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ ;;
</span><span style='display:block; white-space:pre;background:#e0ffe0;'>+ esac
</span></pre><pre style='margin:0'>
</pre>