scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

pw2qmcpack compilation aborts if no HDF5 flags.

This commit is contained in:
Ye Luo 2018-07-12 18:58:41 -05:00
parent 8375f065cb
commit 164b23e691
1 changed files with 8 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff
View File

@ -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' )