mirror of https://github.com/QMCPACK/qmcpack.git
54 lines
1.9 KiB
Plaintext
54 lines
1.9 KiB
Plaintext
Quantum ESPRESSO v7.0+
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~~~~~~~~~~~~~~~~~~~~~~
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To configure Quantum ESPRESSO with the pw2qmcpack converter, use the CMake
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configuration option when building Quantum ESPRESSO, as described in the
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manual. i.e. Add ``-DQE_ENABLE_PLUGINS=pw2qmcpack``.
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Quantum ESPRESSO v6.3-v7.0
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~~~~~~~~~~~~~~~~~~~~~~~~~~
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NOTE: Users are advised to only use the latest version of Quantum
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ESPRESSO via the route described above.
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The files in this directory support making a modified version of Quantum
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ESPRESSO that includes the pw2qmcpack converter and are provided for
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backwards compatibility.
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The download_and_patch_qe6.4.1.sh script will automatically download
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and patch Quantum ESPRESSO. Similarly named scripts are provided for
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earlier versions. After patching you can move the espresso directory
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anywhere convenient. There is no need to keep it within the QMCPACK
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source tree. However, if you are using NEXUS you should update your
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PATH so that the correct executables are found.
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If you have already downloaded Quantum ESPRESSO you can, e.g.,
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patch -p1 -i ../add_pw2qmcpack_to_qe-6.4.1.diff
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from within the top level Quantum ESPRESSO directory.
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Due to internal changes in Quantum ESPRESSO, generally the patch and
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pw2qmcpack files only work for one specific version.
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Notes for maintainers:
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1. Update the new version of QE. Hopefully the old patch
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works. Typically there are small makefile updates. If install/configure.ac is
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updated, be sure to run autoconf to generate a new install/configure.
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2. Create a new patch.
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diff -urN qe-x.y_original qe-x.y_updated >add_pw2qmcpack_to_qe-x.y.diff
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or
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git diff release-branch..patched-release-branch >add_pw2qmcpack_to_qe-x.y.diff
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3. Update the download_and_patch script. Change the version number and
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directory location on QE Forge. The latter varies with no clear logic.
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4. Check that QE patches and builds correctly using the download script.
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5. Add the new patch and download script to git and commit.
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