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Command line interface #16

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jkshenton opened this issue Sep 5, 2022 · 0 comments
Open
13 of 16 tasks

Command line interface #16

jkshenton opened this issue Sep 5, 2022 · 0 comments

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@jkshenton
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jkshenton commented Sep 5, 2022 •
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The solid state NMR community needs a set of scripts or an easy-to-use command-line interface to perform common post-processing tasks.

Some of the desired functionality includes:

  • Extract and summarise:

    • EFG values from a (set of) .magres file(s)
      • calculate NQR transition frequencies
    • MS values from a (set of) .magres file(s)
    • J-coupling values from a (set of) .magres file(s)
    • Dipolar coupling from a structure file (in any ASE-readable format)

  • Select by:

    • Species
    • CIF label

  • Average over:

    • symmetry-equivalent sites
      • Magnetically equivalent sites
    • sites with the same CIF label
    • groups such as CH3

  • Query:

    • Simple syntax to query the final output summaries e.g. (EFG_alpha >10 and EFG_alpha < 60)

  • Output

    • Results to CSV files
    • Spin system to e.g. SIMPSON

  • Plot

    • Basic 1D spectrum
    • Basic 2D spectrum

Most of this functionality now exists on the master branch of this repo.
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