From 164b23e691cbf550a6bdbb71e097a477bcd38941 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Thu, 12 Jul 2018 18:58:41 -0500 Subject: [PATCH] pw2qmcpack compilation aborts if no HDF5 flags. --- .../add_pw2qmcpack_to_qe-6.3.diff | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff b/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff index 6a9fd428f..e6399c4b4 100644 --- a/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff +++ b/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff @@ -1,6 +1,6 @@ diff -W 205 -urN qe-6.3_original/clib/esh5_interfaces.c qe-6.3_updated/clib/esh5_interfaces.c --- qe-6.3_original/clib/esh5_interfaces.c 1969-12-31 18:00:00.000000000 -0600 -+++ qe-6.3_updated/clib/esh5_interfaces.c 2018-07-04 08:52:41.000000000 -0500 ++++ qe-6.3_updated/clib/esh5_interfaces.c 2018-07-09 19:05:46.489517789 -0500 @@ -0,0 +1,962 @@ +/* + * Copyright (C) 2004 PWSCF group @@ -966,7 +966,7 @@ diff -W 205 -urN qe-6.3_original/clib/esh5_interfaces.c qe-6.3_updated/clib/esh5 +#endif diff -W 205 -urN qe-6.3_original/clib/make.depend qe-6.3_updated/clib/make.depend --- qe-6.3_original/clib/make.depend 2018-07-04 04:14:20.000000000 -0500 -+++ qe-6.3_updated/clib/make.depend 2018-07-04 08:52:41.000000000 -0500 ++++ qe-6.3_updated/clib/make.depend 2018-07-09 19:05:46.489517789 -0500 @@ -1,3 +1,4 @@ md5.o : md5_from_file.o : @@ -974,7 +974,7 @@ diff -W 205 -urN qe-6.3_original/clib/make.depend qe-6.3_updated/clib/make.depen +esh5_interfaces.o : ../include/c_defs.h diff -W 205 -urN qe-6.3_original/clib/Makefile qe-6.3_updated/clib/Makefile --- qe-6.3_original/clib/Makefile 2018-07-04 04:14:20.000000000 -0500 -+++ qe-6.3_updated/clib/Makefile 2018-07-04 08:52:41.000000000 -0500 ++++ qe-6.3_updated/clib/Makefile 2018-07-09 19:05:46.489517789 -0500 @@ -16,14 +16,18 @@ ptrace.o \ sockets.o \ @@ -998,7 +998,7 @@ diff -W 205 -urN qe-6.3_original/clib/Makefile qe-6.3_updated/clib/Makefile diff -W 205 -urN qe-6.3_original/install/configure qe-6.3_updated/install/configure --- qe-6.3_original/install/configure 2018-07-04 04:14:20.000000000 -0500 -+++ qe-6.3_updated/install/configure 2018-07-04 08:52:41.000000000 -0500 ++++ qe-6.3_updated/install/configure 2018-07-09 19:05:46.493517799 -0500 @@ -9935,10 +9935,10 @@ elif test -e $with_hdf5_path/bin/h5fc; then hdf5_libs=`$with_hdf5_path/bin/h5fc -show | awk -F'-L' '{$1="";$2="-L"$2; print $0}'` @@ -1014,7 +1014,7 @@ diff -W 205 -urN qe-6.3_original/install/configure qe-6.3_updated/install/config hdf5_line="HDF5_LIBS=$hdf5_libs" diff -W 205 -urN qe-6.3_original/PP/src/Makefile qe-6.3_updated/PP/src/Makefile --- qe-6.3_original/PP/src/Makefile 2018-07-04 04:14:20.000000000 -0500 -+++ qe-6.3_updated/PP/src/Makefile 2018-07-04 08:52:41.000000000 -0500 ++++ qe-6.3_updated/PP/src/Makefile 2018-07-09 19:05:46.493517799 -0500 @@ -63,7 +63,7 @@ pawplot.x sumpdos.x pw2wannier90.x pw_export.x pw2gw.x \ wannier_ham.x wannier_plot.x molecularpdos.x \ @@ -1038,8 +1038,8 @@ diff -W 205 -urN qe-6.3_original/PP/src/Makefile qe-6.3_updated/PP/src/Makefile ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi diff -W 205 -urN qe-6.3_original/PP/src/pw2qmcpack.f90 qe-6.3_updated/PP/src/pw2qmcpack.f90 --- qe-6.3_original/PP/src/pw2qmcpack.f90 1969-12-31 18:00:00.000000000 -0600 -+++ qe-6.3_updated/PP/src/pw2qmcpack.f90 2018-07-04 08:52:41.000000000 -0500 -@@ -0,0 +1,1343 @@ ++++ qe-6.3_updated/PP/src/pw2qmcpack.f90 2018-07-12 18:54:47.418356212 -0500 +@@ -0,0 +1,1344 @@ +! +! Copyright (C) 2004 PWSCF group +! This file is distributed under the terms of the @@ -1148,6 +1148,7 @@ diff -W 205 -urN qe-6.3_original/PP/src/pw2qmcpack.f90 qe-6.3_updated/PP/src/pw2 + CALL print_clock ( 'glue_h5' ) + ENDIF +#else ++#error HDF5 flag neither enabled during configure nor added manually in make.inc + CALL errore('pw2qmcpack', ' HDF5 flag not enabled during configure',1) +#endif + CALL environment_end ( 'pw2qmcpack' )