Command line interface

[jkshenton]

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.