1# -*- coding: utf-8 -*- 

2# 

3# Copyright (c) 2019, the cclib development team 

4# 

5# This file is part of cclib (http://cclib.github.io) and is distributed under 

6# the terms of the BSD 3-Clause License. 

7 

8"""Bridge for using cclib data in Psi4 (http://www.psicode.org/).""" 

9 

10from cclib.parser.utils import find_package 

11 

12_found_psi4 = find_package("psi4") 

13if _found_psi4: 

14 from psi4.core import Molecule 

15 

16 

17def _check_psi4(found_psi4): 

18 if not found_psi4: 

19 raise ImportError("You must install `psi4` to use this function") 

20 

21 

22def makepsi4(atomcoords, atomnos, charge=0, mult=1): 

23 """Create a Psi4 Molecule.""" 

24 _check_psi4(_found_psi4) 

25 return Molecule.from_arrays( 

26 name="notitle", 

27 elez=atomnos, 

28 geom=atomcoords, 

29 units="Angstrom", 

30 molecular_charge=charge, 

31 molecular_multiplicity=mult, 

32 ) 

33 

34 

35del find_package