aiida_crystal17.parsers.inputd12_read module

module for reading main.d12 (for immigration)

aiida_crystal17.parsers.inputd12_read.extract_data(input_string)[source]

extract data from a main.d12 CRYSTAL17 file

  • Any geometry creation commands are ignored
  • Basis sets must be included explicitly (no keywords) and are read into the basis_sets list
  • FRAGMENT, GHOSTS and ATOMSPIN commands are read into the atom_props dict
  • Otherwise, only commands contained in the inputd12.schema.json are allowed
Parameters:input_string – a string if the content of the file
Returns output_dict:
 the paramtere dict for use in crystal17.main calculation
Returns basis_sets:
 a list of the basis sets
Returns atom_props:
 a dictionary of atom specific values (spin_alpha, spin_beta, ghosts, fragment)