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SlaterDetBuilder I/O issues #5013

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ye-luo opened this issue May 29, 2024 · 1 comment
Open
2 tasks

SlaterDetBuilder I/O issues #5013

ye-luo opened this issue May 29, 2024 · 1 comment

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@ye-luo
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ye-luo commented May 29, 2024

Not necessarily bugs but a few things need to be better handled in https://github.com/QMCPACK/qmcpack/blob/develop/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp

  • error output handling. app_abort should be avoided.
  • avoid repetitive I/O in readDetListH5. Better to read by one rank and then bcast.
@prckent
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prckent commented May 29, 2024

Fair points. Reading and bcasting probably most impactful. I would add (3) Repeated code and (4) Lack of input validation as well. It is very trusting of the input. However it does work for present day-to-day purposes.

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