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Fix pwscf analyzer when eigenvalues touch #3042

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merged 1 commit into from
Mar 24, 2021

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mcbennet
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Proposed changes

Small change to pwscf_analyzer. QE can print touching eigenvalues, e.g., -144.9938-144.9938, which then prevents the bands from being stored.

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

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

ORNL CADES

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • No. Documentation has been added (if appropriate)

@qmc-robot
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Can one of the admins verify this patch?

@prckent
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prckent commented Mar 24, 2021

OK to test

@prckent
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prckent commented Mar 24, 2021

Ah, the joys of fixed format output in 2021!

@ye-luo ye-luo merged commit baf31d3 into QMCPACK:develop Mar 24, 2021
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4 participants