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"""A library for parsing and interpreting results from computational chemistry packages. 

9 

10The goals of cclib are centered around the reuse of data obtained from various 

11computational chemistry programs and typically contained in output files. Specifically, 

12cclib extracts (parses) data from the output files generated by multiple programs 

13and provides a consistent interface to access them. 

14 

15Currently supported programs: 

16 ADF, Firefly, GAMESS(US), GAMESS-UK, Gaussian, 

17 Jaguar, Molpro, MOPAC, NWChem, ORCA, Psi, Q-Chem 

18 

19Another aim is to facilitate the implementation of algorithms that are not specific 

20to any particular computational chemistry package and to maximise interoperability 

21with other open source computational chemistry and cheminformatic software libraries. 

22To this end, cclib provides a number of bridges to help transfer data to other libraries 

23as well as example methods that take parsed data as input. 

24""" 

25 

26__version__ = "1.7" 

27 

28from cclib import parser 

29from cclib import progress 

30from cclib import method 

31from cclib import bridge 

32from cclib import io 

33 

34# The test module can be imported if it was installed with cclib. 

35try: 

36 from cclib import test 

37except ImportError: 

38 pass 

39 

40# The objects below constitute our public API. These names will not change 

41# over time. Names in the sub-modules will typically also be backwards 

42# compatible, but may sometimes change when code is moved around. 

43ccopen = io.ccopen 

44ccwrite = io.ccwrite