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Add pw2qmcpack patch for QE 6.3 #915

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merged 5 commits into from
Jul 13, 2018
Merged

Add pw2qmcpack patch for QE 6.3 #915

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f434235
Add pw2qmcpack patch for QE 6.3
ye-luo Jul 4, 2018
33bbad3
Add QE configure example.
ye-luo Jul 9, 2018
8375f06
Update manual.
ye-luo Jul 10, 2018
164b23e
pw2qmcpack compilation aborts if no HDF5 flags.
ye-luo Jul 12, 2018
d874c17
Merge remote-tracking branch 'origin/develop' into QE6.3+pw2qmcpack
ye-luo Jul 13, 2018
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6 changes: 3 additions & 3 deletions external_codes/quantum_espresso/README
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Original file line number Diff line number Diff line change
@@ -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
Expand All @@ -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.

Expand All @@ -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.
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