mirror of https://github.com/QMCPACK/qmcpack.git
62 lines
2.4 KiB
Bash
Executable File
62 lines
2.4 KiB
Bash
Executable File
#!/bin/sh
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# Attempt to automatically download and patch Quantum-Espresso for pw2qmcpack converter
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# Patch developed by William Parker / Argonne National Lab
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# This simple script, Paul Kent / Oak Ridge National LaB
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#patch for v7.0 aligns the official QE v7.0 release with v7.0+pw2qmcpack from github.com:ye-luo/q-e
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codename=qe-7.0
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untarname=q-e-qe-7.0
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archivename=${codename}.tar.gz
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if [ ! -e ${archivename} ]; then
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echo --- Did not find ${archivename} in current directory.
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# Full URL of espresso download link obtained from qe-forge on 22 Feb 2018
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# Will need to be updated between versions
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qeurl=https://github.com/QEF/q-e/archive/${codename}.tar.gz
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echo --- Attempting to download. This can take several minutes.
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wget --no-verbose ${qeurl}
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else
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echo --- Found and using ${archivename} in current directory.
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fi
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if [ ! -e ${archivename} ]; then
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echo --- ERROR: Could not find ${archivename}
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echo --- Something went wrong... possibly a bad URL for the file download or you are offline
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echo --- Please advise QMCPACK Developers via Google Groups if this problem persists
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exit
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fi
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if [ -e ${codename} ]; then
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echo --- ERROR: folder ${codename} already exist! Could not unpack ${archivename}!
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exit
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fi
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echo --- Unpacking
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tar xvzf ${archivename}
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mv $untarname $codename
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if [ ! -e ${codename}/PW/src/Makefile ]; then
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echo --- ERROR: Could not find PW/src/Makefile
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echo --- Something went wrong... probably a failure to download the full archive.
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echo --- Check ${archivename}. Delete if a partial download and retry.
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echo --- Also check $qeurl is valid - perhaps the files have moved online.
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echo --- Please advise QMCPACK Developers via Google Groups if this problem persists
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exit
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fi
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cd ${codename}
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patch -f -p1 -i ../add_pw2qmcpack_to_${codename}.diff
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cd ..
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if [ -e $codename/PP/src/pw2qmcpack.f90 ]; then
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echo --- SUCCESS: ${codename} patched for pw2qmcpack converter
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echo "Recommend building QE via [CMake](https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system)."
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echo " Require Fortran enabled HDF5. HDF5 has been turned on by default."
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echo " mkdir build_mpi"
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echo " cd build_mpi"
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echo " cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 .."
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echo " make -j 16"
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else
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echo --- ERROR: Could not find PP/src/pw2qmcpack.f90 after patching
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echo --- Probably the patch is missing or the archive has been updated.
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echo --- Please advise QMCPACK Developers via Google Groups.
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fi
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