1# -*- coding: utf-8 -*- 

2# 

3# Copyright (c) 2020, 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 PyQuante (http://pyquante.sourceforge.net).""" 

9 

10import numpy 

11from cclib.parser.utils import find_package 

12 

13 

14class MissingAttributeError(Exception): 

15 pass 

16 

17 

18_found_pyquante2 = find_package("pyquante2") 

19if _found_pyquante2: 

20 from pyquante2 import molecule 

21 

22 

23def _check_pyquante(): 

24 if not _found_pyquante2: 

25 raise ImportError("You must install `pyquante2` to use this function") 

26 

27 

28def makepyquante(data): 

29 """Create a PyQuante Molecule from ccData object.""" 

30 _check_pyquante() 

31 

32 # Check required attributes. 

33 required_attrs = {"atomcoords", "atomnos"} 

34 missing = [x for x in required_attrs if not hasattr(data, x)] 

35 

36 if missing: 

37 missing = " ".join(missing) 

38 raise MissingAttributeError( 

39 "Could not create pyquante molecule due to missing attribute: {}".format(missing) 

40 ) 

41 

42 # In pyquante2, molecular geometry is specified in a format of: 

43 # [(3,.0000000000, .0000000000, .0000000000), (1, .0000000000, .0000000000,1.629912)] 

44 moldesc = numpy.insert(data.atomcoords[-1], 0, data.atomnos, 1).tolist() 

45 

46 return molecule( 

47 [tuple(x) for x in moldesc], 

48 units="Angstroms", 

49 charge=data.charge, 

50 multiplicity=data.mult, 

51 ) 

52 

53 

54del find_package