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
calculationReturns basis_sets: a list of the basis sets Returns atom_props: a dictionary of atom specific values (spin_alpha, spin_beta, ghosts, fragment)