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Add pw2qmcpack patch for QE 6.3 #915
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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...
@prckent I added a line of printout |
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? |
Now an error is given at compilation |
We should check this e.g. on oxygen before the release, but since it can't break current implementations I am happy to merge. |
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.