Diff
Modified: trunk/dports/science/quantum-espresso/Portfile (148764 => 148765)
--- trunk/dports/science/quantum-espresso/Portfile 2016-05-17 13:14:52 UTC (rev 148764)
+++ trunk/dports/science/quantum-espresso/Portfile 2016-05-17 16:48:50 UTC (rev 148765)
@@ -5,7 +5,7 @@
PortGroup mpi 1.0
name quantum-espresso
-version 5.3.0
+version 5.4.0
revision 0
categories science
platforms darwin
@@ -21,34 +21,40 @@
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/204
+set url http://www.qe-forge.org/gf/download/frsrelease/211
-master_sites ${url}/912:espresso ${url}/904:atomic ${url}/905:PHonon
+master_sites ${url}/968:espresso ${url}/954:atomic ${url}/962:PHonon
distfiles espresso-${version}${extract.suffix}:espresso \
atomic-${version}${extract.suffix}:atomic \
PHonon-${version}${extract.suffix}:PHonon
checksums espresso-${version}${extract.suffix} \
- rmd160 6ae9741654234bb780bc87b79b640218bf3fa781 \
- sha256 547363c4822d7ffd9ca85bc77a0c6b91b2885b69ccf6783eeddcdddece308fd8 \
+ rmd160 bc2030283f11a5681a4d7247b8397cef952e15d9 \
+ sha256 c2d4f581496ab358c109250192f0ccb8d731aa1a531ac3132b10e16f052352d1 \
atomic-${version}${extract.suffix} \
- rmd160 d6802aec5efe0025d0b747aea4cba44bfadb6a3c \
- sha256 8f1a564f668b979b8eaeebd6b6f68c2a60eecd14d6d3c451a7a1e8de06f24d23 \
+ rmd160 527856129fb7f809fce4329f77bb906667d9e02d \
+ sha256 90167369d704d670c393d3798db9ecd8e220343206e17df30e220c4f643e15ab \
PHonon-${version}${extract.suffix} \
- rmd160 e55c7f3fb816a96e995d136495232f2139c5dd46 \
- sha256 17e198e421064de072d730c75da0b52a437cf3abe0a030306de97ff22efe9b15
+ rmd160 53acd4295b5473ca9a9e8c19b97e3c6fa43a9caf \
+ sha256 b1c43c6fed2b2619793e78a666a482c7d12875307bf8db96125e20dd30325fe0
# or vecLibFort, or OpenBLAS(-devel)
depends_lib-append port:atlas port:fftw-3
-# remove erroneous check on consistency of F90 and MPIF90;
-# remove erroneous use of cpp instead of '-x f95-cpp-input'
-patchfiles patch-install-configure.diff \
- patch-Makefile.diff \
- patch-PHonon-examples-GRID_example-run_example_3.diff \
- patch-CPV-src-Makefile.diff
+use_autoconf yes
+autoconf.args -i
+autoconf.dir ${worksrcpath}/../espresso-${version}/install
-compilers.choose cc cpp fc
+#patch-install-configure.diff
+patchfiles \
+ patch-install-m4-x_ac_qe_f90.m4.diff \
+ patch-install-configure.ac.diff \
+ patch-install-m4-x_ac_qe_mpif90.m4.diff \
+ patch-Makefile.diff \
+ patch-PHonon-examples-GRID_example-run_example_3.diff \
+ patch-PW-src-punch.f90.diff
+
+compilers.choose cc fc
# g95 is not compatible with OpenMP
mpi.setup default require_fortran -g95
@@ -122,7 +128,7 @@
default_variants-append +scalapack
}
-use_parallel_build no
+use_parallel_build yes
build.target all-j
# as patched, builds pw pp ld1 upf ph
Deleted: trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff (148764 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff 2016-05-17 13:14:52 UTC (rev 148764)
+++ trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -1,11 +0,0 @@
---- 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) $(QEFFT) $(LIBOBJS)
- $(LD) $(LDFLAGS) -o manycp.x manycp.o \
- 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) $(QEFFT) $(LIBOBJS)
- $(LD) $(LDFLAGS) -o cp.x cprstart.o \
Modified: trunk/dports/science/quantum-espresso/files/patch-Makefile.diff (148764 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-Makefile.diff 2016-05-17 13:14:52 UTC (rev 148764)
+++ trunk/dports/science/quantum-espresso/files/patch-Makefile.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -1,13 +1,21 @@
---- Makefile.orig 2015-12-12 00:59:01.000000000 -0500
-+++ Makefile 2015-12-12 01:00:25.000000000 -0500
-@@ -62,6 +62,10 @@
+--- Makefile.orig 2016-05-04 11:44:44.000000000 -0400
++++ Makefile 2016-05-04 11:45:33.000000000 -0400
+@@ -62,6 +62,9 @@
# 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 libfft mods liblapack libblas libs libiotk
+ pw : bindir libfft libla mods liblapack libblas libs libiotk
if test -d PW ; then \
( cd PW ; $(MAKE) TLDEPS= all || exit 1) ; fi
+@@ -78,7 +81,7 @@
+ if test -d CPV ; then \
+ ( cd CPV ; $(MAKE) TLDEPS= all || exit 1) ; fi
+
+-ph : bindir libfft libla mods libs pw
++ph : bindir libfft libla mods libs pw lr-lib
+ ( cd install ; $(MAKE) -f plugins_makefile phonon || exit 1 )
+
+ neb : bindir libfft libla mods libs pw
Modified: trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff (148764 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff 2016-05-17 13:14:52 UTC (rev 148764)
+++ trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -1,5 +1,5 @@
---- PHonon/examples/GRID_example/run_example_3.orig 2015-12-11 23:38:32.000000000 -0500
-+++ PHonon/examples/GRID_example/run_example_3 2015-12-11 23:39:07.000000000 -0500
+--- PHonon/examples/GRID_example/run_example_3.orig 2016-05-16 15:43:06.000000000 -0400
++++ PHonon/examples/GRID_example/run_example_3 2016-05-16 15:44:31.000000000 -0400
@@ -79,8 +79,6 @@
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
@@ -27,3 +27,11 @@
check_failure $?
$ECHO " done"
#
+@@ -269,6 +267,7 @@
+ EOF
+
+ $ECHO " transforming C(q) => C(R)...\c"
++mv $PREFIX.dyn0 $PREFIX.dyn0.xml
+ $Q2R_COMMAND < q2r.in > q2r.out
+ check_failure $?
+ $ECHO " done"
Added: trunk/dports/science/quantum-espresso/files/patch-PW-src-punch.f90.diff (0 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-PW-src-punch.f90.diff (rev 0)
+++ trunk/dports/science/quantum-espresso/files/patch-PW-src-punch.f90.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -0,0 +1,14 @@
+--- PW/src/punch.f90 (revision 12387)
++++ PW/src/punch.f90 (working copy)
+@@ -38,9 +38,9 @@
+ ! ... save here wavefunctions to file if never saved before
+ !
+ IF ( .NOT. twfcollect .AND. nks == 1 ) THEN
+- if(io_level < 1) CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst )
++ IF (io_level < 1) CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst )
+ CALL davcio ( evc, 2*nwordwfc, iunwfc, nks, 1 )
+- CLOSE ( UNIT=iunwfc, STATUS='keep' )
++ IF (io_level < 1) CLOSE ( UNIT=iunwfc, STATUS='keep' )
+ END IF
+ iunpun = 4
+ !
Added: trunk/dports/science/quantum-espresso/files/patch-install-configure.ac.diff (0 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-install-configure.ac.diff (rev 0)
+++ trunk/dports/science/quantum-espresso/files/patch-install-configure.ac.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -0,0 +1,11 @@
+--- install/configure.ac.orig 2016-04-21 13:55:47.000000000 -0400
++++ install/configure.ac 2016-04-21 13:56:05.000000000 -0400
+@@ -36,7 +36,7 @@
+ # Check environ...
+ X_AC_QE_ENVIRON()
+
+-# Checking MPIF90...
++# Checking CC...
+ X_AC_QE_CC()
+
+ # Checking FFTW pointers...
Added: trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_f90.m4.diff (0 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_f90.m4.diff (rev 0)
+++ trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_f90.m4.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -0,0 +1,21 @@
+--- install/m4/x_ac_qe_f90.m4.orig 2016-04-21 14:04:19.000000000 -0400
++++ install/m4/x_ac_qe_f90.m4 2016-04-21 14:56:02.000000000 -0400
+@@ -306,6 +306,18 @@
+ test_fflags="`echo $f90flags | sed 's/\$([[^)]]*)//g'`"
+ fi
+
++AC_MSG_CHECKING([whether the Fortran compiler can perform preprocessing])
++acx_save_FCFLAGS="$FCFLAGS"
++FCFLAGS="$F90FLAGS"
++AC_LANG_PUSH(Fortran)
++AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [
++#define SUBSTME integer
++SUBSTME :: ii
++ ]),
++ [have_cpp=1; AC_MSG_RESULT([yes])],[have_cpp=0; AC_MSG_RESULT([no])])
++AC_LANG_POP(Fortran)
++FCFLAGS="$acx_save_FCFLAGS"
++
+ AC_SUBST(pre_fdflags)
+ AC_SUBST(f90flags)
+ AC_SUBST(fflags)
Added: trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff (0 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff (rev 0)
+++ trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -0,0 +1,11 @@
+--- install/m4/x_ac_qe_mpif90.m4.orig 2016-04-21 13:58:16.000000000 -0400
++++ install/m4/x_ac_qe_mpif90.m4 2016-04-21 13:58:48.000000000 -0400
+@@ -110,7 +110,7 @@
+ mpif90=$f90
+ else
+ # clear cached values (not sure when and why this is needed)
+- unset FC ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g
++ unset ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g
+ if test "$mpif90" = "" ; then
+ mpif90="$try_mpif90 $f90"
+ AC_PROG_FC($mpif90)
Deleted: trunk/dports/science/quantum-espresso/files/patch-upftools-Makefile.diff (148764 => 148765)
--- trunk/dports/science/quantum-espresso/files/patch-upftools-Makefile.diff 2016-05-17 13:14:52 UTC (rev 148764)
+++ trunk/dports/science/quantum-espresso/files/patch-upftools-Makefile.diff 2016-05-17 16:48:50 UTC (rev 148765)
@@ -1,11 +0,0 @@
---- upftools/Makefile.orig 2015-12-12 01:09:26.000000000 -0500
-+++ upftools/Makefile 2015-12-12 01:10:04.000000000 -0500
-@@ -38,7 +38,7 @@
- read_upf.x : read_upf.o
- $(LD) $(LDFLAGS) -o $@ read_upf.o $(LIBS)
-
--read_upf_tofile.x : read_upf_tofile.o $(QEMODS)
-+read_upf_tofile.x : read_upf_tofile.o $(OBJS) $(QEMODS) $(LIBOBJS)
- $(LD) $(LDFLAGS) -o $@ read_upf_tofile.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-
- rrkj2upf.x : rrkj2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)