arc.calculations_atom_pairstate.PairStateInteractions.exportData#

PairStateInteractions.exportData(fileBase, exportFormat='csv')[source]#

Exports PairStateInteractions calculation data.

Only supported format (selected by default) is .csv in a human-readable form with a header that saves details of calculation. Function saves three files: 1) filebase _r.csv; 2) filebase _energyLevels 3) filebase _highlight

For more details on the format, see header of the saved files.

Parameters:

  • filebase (string) – filebase for the names of the saved files without format extension. Add as a prefix a directory path if necessary (e.g. saving outside the current working directory)

  • exportFormat (string) – optional. Format of the exported file. Currently only .csv is supported but this can be extended in the future.