Revision: 148765 https://trac.macports.org/changeset/148765 Author: dstrubbe@macports.org Date: 2016-05-17 09:48:50 -0700 (Tue, 17 May 2016) Log Message: ----------- quantum-espresso: Update to 5.4.0. Deleting two patches which were incorporated upstream. Three patches for configure script (better solutions than the previous patch), which now needs to use autoconf to generate it. Two new fixes for issues in the examples runs. Patch for dependencies to allow parallel build. No need to choose 'cpp' from compilers, since we are using preprocessing directly in the Fortran compiler. Modified Paths: -------------- trunk/dports/science/quantum-espresso/Portfile trunk/dports/science/quantum-espresso/files/patch-Makefile.diff trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff Added Paths: ----------- trunk/dports/science/quantum-espresso/files/patch-PW-src-punch.f90.diff trunk/dports/science/quantum-espresso/files/patch-install-configure.ac.diff trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_f90.m4.diff trunk/dports/science/quantum-espresso/files/patch-install-m4-x_ac_qe_mpif90.m4.diff Removed Paths: ------------- trunk/dports/science/quantum-espresso/files/patch-CPV-src-Makefile.diff trunk/dports/science/quantum-espresso/files/patch-upftools-Makefile.diff Modified: trunk/dports/science/quantum-espresso/Portfile =================================================================== --- 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_pack... -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 =================================================================== --- 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 =================================================================== --- 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 ; $(MAKE) -f plugins_makefile phonon || exit 1 ) + + neb : bindir libfft libla mods libs pw Modified: trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff =================================================================== --- trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff 2016-05-17 13:14:52 UTC (rev 148764) +++ trunk/dports/science/quantum-espresso/files/patch-PHonon-examples-GRID_example-run_example_3.diff 2016-05-17 16:48:50 UTC (rev 148765) @@ -1,5 +1,5 @@ ---- PHonon/examples/GRID_example/run_example_3.orig 2015-12-11 23:38:32.000000000 -0500 -+++ PHonon/examples/GRID_example/run_example_3 2015-12-11 23:39:07.000000000 -0500 +--- PHonon/examples/GRID_example/run_example_3.orig 2016-05-16 15:43:06.000000000 -0400 ++++ PHonon/examples/GRID_example/run_example_3 2016-05-16 15:44:31.000000000 -0400 @@ -79,8 +79,6 @@ # how to run executables PW_COMMAND="$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 =================================================================== --- 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 =================================================================== --- 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 =================================================================== --- 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 =================================================================== --- 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 =================================================================== --- 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)