export

Export all assigned results to a file in JSON format:

foo := dft(structure(molecule = water) xc = LDA ao = DZP)
bar := dft(structure(molecule = water) xc = PBE ao = DZP)
export(file = 'results.json') ! stores {"foo" : {...}, "bar": {...}}

Results that are not assigned are not saved:

foo := dft(structure(molecule = water) xc = LDA ao = DZP)
dft(structure(molecule = water) xc = PBE ao = DZP)
export(file = 'results.json') ! stores {"foo" : {...}}

A specific result can be written using the result option:

foo := dft(structure(molecule = water) xc = LDA ao = DZP)
bar := dft(structure(molecule = water) xc = PBE ao = DZP)
export(file = 'results.json' result = foo) ! stores {"foo" : {...}}

Options

file

Filename for output JSON file.

This option is mandatory.

• The type is string
• There is no default value.

print_level

Print level.

• The type is int
• There is no default value.
• The value must be one of:
  • -2 - No output
  • -1 - Minimum output
  • 0 - Output that doesn't scale with system size
  • 1 - Output that scales linearly with system size
  • 2 - (Debugging) output that scales quadratically with system size
  • 3 - (Debugging) output that scales cubically with system size

result

Name of result to export.

• The type is string
• There is no default value.