Add QE 6.8 pw2qmcpack patch.

external_codes/quantum_espresso/download_and_patch_qe6.8.sh

@@ -0,0 +1,68 @@
+#!/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
+
+#patch for v6.7.0 aligns the official QE v6.7.0 release with v6.7.0+pw2qmcpack from github.com:ye-luo/q-e
+codename=qe-6.8
+untarname=q-e-qe-6.8
+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) Preferred way via [CMake](https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system)."
+echo "   Require Fortran enabled HDF5. HDF5 has been turned on by default."
+echo "   mkdir build_mpi"
+echo "   cd build_mpi"
+echo "   cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 .."
+echo "   make -j 16"
+echo "2) if your system already has HDF5 installed with Fortran, use the --with-hdf5 configuration option."
+echo "   Example configure: ./configure --with-hdf5=path_to_hdf5_include_and_lib"
+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 "3) 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