aiida_crystal17.parsers.inputd12_write module

module to write CRYSTAL17 .d12 files

aiida_crystal17.parsers.inputd12_write.format_value(dct, keys)

return the value + a new line, or empty string if keys not found

aiida_crystal17.parsers.inputd12_write.write_input(indict, basis_sets, atom_props=None)

write input of a validated input dictionary

Parameters:

• indict – dictionary of input
• basis_sets – list of basis set strings or objects with content property
• atom_props – dictionary of atom ids with specific properties (“spin_alpha”, “spin_beta”, “unfixed”, “ghosts”)

Returns: