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Add QE 6.8 pw2qmcpack patch. #3301

Merged
merged 2 commits into from
Jul 26, 2021
Merged

Add QE 6.8 pw2qmcpack patch. #3301

merged 2 commits into from
Jul 26, 2021

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ye-luo
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@ye-luo ye-luo commented Jul 20, 2021

Proposed changes

QE 6.8 with pw2qmcpack. CMake has become the preferred way for building QE.

What type(s) of changes does this code introduce?

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

epyc-server

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

@jtkrogel
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Just an aside: what does QE still need to be able to accept pw2qmcpack into their repo?

@ye-luo
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ye-luo commented Jul 20, 2021

If I'm a reviewer,

  1. I would like to see clib/esh5_interfaces.c our hdf5 abstraction going away. It is half of the lines and it is not using iso_c_binding. So it is already a potential source of problems. We need to use the same hdf5 abstraction as QE.
  2. Not using hdf5 hl library. It has poor performance and we can use features from 1.10 instead.
  3. Drop 1.6 API, which may need QMCPACK side change as well.

@prckent
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prckent commented Jul 20, 2021

@prckent
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prckent commented Jul 26, 2021

Looking at this now.

@prckent prckent self-requested a review July 26, 2021 18:23
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Works for me. I was able to build QE after cmake configuration and get a pw2qmcpack executable included along with the standard binaries. I'll update our nightly tests scripts once merged.

Thanks for doing this so quickly after the QE6.8 release.

@prckent
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prckent commented Jul 26, 2021

Start testing in-house

@prckent prckent enabled auto-merge July 26, 2021 19:30
@prckent prckent merged commit d04f1f6 into QMCPACK:develop Jul 26, 2021
@ye-luo ye-luo deleted the add-qe-6.8 branch August 19, 2021 04:09
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3 participants