Tutorials

• Getting started
  • Installing
  • Python package
• Helper scripts
  • Convert old CASTEP .magres files: convertoldmagres.py
  • Dump JSON: magresjson.py
  • Merge .magres files: magresmerge.py
  • Quickly analyse J-couplings: extract-jc-compare.py
• Processing magnetic shieldings
  • Example datafile: ethanol.magres
  • Playing with ethanol.magres
• Processing electric field gradients
  • Gehlenite: A disordered material
• Processing indirect spin-spin couplings