Add pw2qmcpack patch for QE 6.3

external_codes/quantum_espresso/README

@@ -1,7 +1,7 @@
 The files in this directory support making a modified version of
 quantum espresso that includes the pw2qmcpack converter.
 
-The download_and_patch_qe6.2.1.sh script will automatically download
+The download_and_patch_qe6.3.sh script will automatically download
 and patch quantum espresso. Similarly named scripts are provided for
 earlier versions. After patching you can move the espresso directory
 anywhere convenient. There is no need to keep it within the QMCPACK
@@ -10,7 +10,7 @@ PATH so that the correct executables are found.
 
 If you have already downloaded quantum espresso you can, e.g.,
 
-patch -p1 -i ../add_pw2qmcpack_to_espresso-6.2.1.diff
+patch -p1 -i ../add_pw2qmcpack_to_qe-6.3.diff
 
 from within the top level quantum espresso directory.
 
@@ -23,7 +23,7 @@ updated, be sure to run autoconf to generate a new install/configure.
 
 2. Create a new patch.
 
-diff -urN espresso-6.2.1_original espresso-6.2.1_updated >add_pw2qmcpack_to_espresso-6.2.1.diff
+diff -urN qe-6.3_original qe-6.3_updated >add_pw2qmcpack_to_qe-6.3.diff
 
 3. Update the download_and_patch script. Change the version number and
 directory location on QE Forge. The latter varies with no clear logic.

external_codes/quantum_espresso/download_and_patch_qe6.3.sh

@@ -0,0 +1,60 @@
+#!/bin/sh
+
+# Attempt to automatically download and patch Quantum-Espresso for pw2qmcpack converter 
+# Patch developed by William Parker / Argonne National Lab
+# This simple script, Paul Kent / Oak Ridge National LaB
+
+codename=qe-6.3
+untarname=q-e-qe-6.3
+archivename=${codename}.tar.gz
+if [ ! -e ${archivename} ]; then
+echo --- Did not find ${archivename} in current directory.
+# Full URL of espresso download link obtained from qe-forge on 22 Feb 2018
+# Will need to be updated between versions
+qeurl=https://github.com/QEF/q-e/archive/${codename}.tar.gz
+echo --- Attempting to download. This can take several minutes. 
+wget --no-verbose ${qeurl}
+else
+echo --- Found and using ${archivename} in current directory.
+fi
+
+if [ ! -e ${archivename} ]; then
+echo --- ERROR: Could not find ${archivename}
+echo --- Something went wrong... possibly a bad URL for the file download or you are offline
+echo --- Please advise QMCPACK Developers via Google Groups if this problem persists
+exit
+fi
+
+if [ -e ${codename} ]; then
+echo --- ERROR: folder ${codename} already exist! Could not unpack ${archivename}!
+exit
+fi
+
+echo --- Unpacking
+tar xvzf ${archivename}
+mv $untarname $codename
+if [ ! -e ${codename}/PW/src/Makefile ]; then
+echo --- ERROR: Could not find PW/src/Makefile
+echo --- Something went wrong... probably a failure to download the full archive.
+echo --- Check ${archivename}. Delete if a partial download and retry.
+echo --- Also check $qeurl is valid - perhaps the files have moved online.
+echo --- Please advise QMCPACK Developers via Google Groups if this problem persists
+exit
+fi
+
+cd ${codename}
+patch -f -p1 -i ../add_pw2qmcpack_to_${codename}.diff
+cd ..
+if [ -e $codename/PP/src/pw2qmcpack.f90 ]; then
+echo --- SUCCESS: ${codename} patched for pw2qmcpack converter
+echo There are two ways to build
+echo "1) if your system already has HDF5 installed with Fortran, use the --with-hdf5 configuration option."
+echo "   Currently HDF5 support in QE itself is preliminary. To enable use of pw2qmcpack"
+echo "   but use the old non-HDF5 I/O within QE, replace '-D__HDF5' with '-D__HDF5_C' in make.inc."
+echo "2) if your system has HDF5 with C only, manually edit make.inc by adding '-D__HDF5_C -DH5_USE_16_API'"
+echo "   in 'DFLAGS' and provide include and library path in 'IFLAGS' and 'HDF5_LIB'"
+else
+echo --- ERROR: Could not find PP/src/pw2qmcpack.f90 after patching
+echo --- Probably the patch is missing or the archive has been updated.
+echo --- Please advise QMCPACK Developers via Google Groups.
+fi