aiida_crystal17.parsers.migrate module

module to create inputs from existing CRYSTAL17 runs

aiida_crystal17.parsers.migrate.create_inputs(inpath, outpath)

create crystal17.main input nodes from an existing run

NB: none of the nodes are stored, also existing basis will be retrieved if availiable

Parameters:

• inpath – path to .d12 file
• outpath – path to .out file

Returns:

dictionary of inputs, with keys ‘structure’, ‘parameters’, ‘settings’, ‘structure’, ‘basis’