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How to use the cclib.io.filewriter.Writer function in cclib

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github cclib / cclib / test / io / testxyzwriter.py View on Github external
def test_subclass(self):
        """Is the writer a subclass of the abstract file writer?"""
        fpath = os.path.join(__datadir__, "data/ADF/basicADF2007.01/dvb_gopt.adfout")
        self.assertTrue(os.path.exists(fpath))
        data = cclib.io.ccread(fpath)
        writer = cclib.io.xyzwriter.XYZ(data)
        self.assertTrue(isinstance(writer, cclib.io.filewriter.Writer))
        self.assertTrue(issubclass(type(writer), cclib.io.filewriter.Writer))

cclib

parsers and algorithms for computational chemistry

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