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Add pw2qmcpack patch for QE 6.3 #915

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merged 5 commits into from
Jul 13, 2018
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@ye-luo ye-luo commented Jul 4, 2018

The 5.3 patch is kept since the 6.2.1 patch has not been released in the past.
Compared to 6.2.1 patch, 6.3 patch adds the atomicnumber tag in the ion section of ptcl.xml file generated by pw2qmcpack to avoid NLPP satinity check failure.
Currently pw2qmcpack doesn't provide the input blocks for QMCPACK and hopefully this will be added in the near future.

@ye-luo ye-luo requested a review from prckent July 4, 2018 22:35
@ghost ghost assigned ye-luo Jul 4, 2018
@ghost ghost added the in progress label Jul 4, 2018
@ye-luo ye-luo added this to the V3.5.0 release milestone Jul 6, 2018
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Due to the importance of building with HDF5, I suggest adding a full example configure line for QE to the output of the download_and_patch_qe6.3.sh script, and a recommendation to follow this example...

@ye-luo ye-luo force-pushed the QE6.3+pw2qmcpack branch from 65046e0 to acfeafa Compare July 9, 2018 23:45
@ye-luo ye-luo force-pushed the QE6.3+pw2qmcpack branch from acfeafa to 33bbad3 Compare July 9, 2018 23:51
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ye-luo commented Jul 10, 2018

@prckent I added a line of printout
Example configure: ./configure --with-hdf5=path_to_hdf5_include_and_lib
Currently pw2qmcpack fails at runtime if HDF5 flags are not set, we can actually throw error at compile time and point users to read the full instruction in the manual. Does this solution sounds better?

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prckent commented Jul 12, 2018

We should throw an error at compile time - it is very frustrating to have pw2qmcpack build but then fail to operate. This could be addressed in a later PR or this one updated. It is a nice feature to include in v3.5.0. What do you think?

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ye-luo commented Jul 13, 2018

Now an error is given at compilation
HDF5 flag neither enabled during configure nor added manually in make.inc

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prckent commented Jul 13, 2018

We should check this e.g. on oxygen before the release, but since it can't break current implementations I am happy to merge.

@prckent prckent merged commit de91824 into QMCPACK:develop Jul 13, 2018
@ghost ghost removed the in progress label Jul 13, 2018
@ye-luo ye-luo deleted the QE6.3+pw2qmcpack branch July 23, 2018 13:17
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