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[File format] Quantum-Espresso: Align support with newer PWScf versions #52

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sgsaenger opened this issue Feb 4, 2023 · 0 comments
Open

[File format] Quantum-Espresso: Align support with newer PWScf versions #52

sgsaenger opened this issue Feb 4, 2023 · 0 comments
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sgsaenger commented Feb 4, 2023 •
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Investigate compatibility of PWI format implementation with newer QE-Version's features: https://www.quantum-espresso.org/Doc/INPUT_PW.html
The current implementation was done against QE V4.

Possible issues/tasks:

  • Add &FCP namelist, tie export to value of lfcp
  • Add &RISM namelist, tie export to value of trism
  • Ensure unsupported namelists are correctly parsed and either handled or ignored
  • Ensure additional CARDS (non-&-prefixed sections) are correctly parsed and either handled or ignored
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