How to use the cclib.io.cjsonwriter.CJSON function in cclib

To help you get started, we’ve selected a few cclib examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

github cclib / cclib / test / io / testcjsonwriter.py View on Github external
def test_init(self):
        """Does the class initialize correctly?"""
        fpath = os.path.join(__datadir__, "data/ADF/basicADF2007.01/dvb_gopt.adfout")
        data = cclib.io.ccread(fpath)
        cjson = cclib.io.cjsonwriter.CJSON(data)

        # The object should keep the ccData instance passed to its constructor.
        self.assertEqual(cjson.ccdata, data)
github cclib / cclib / test / io / testcjsonreader.py View on Github external
def test_cjson_read(self):
        """File->ccData->CJSON->attribute_dict, the attributes within ccData and attribute_dict
           should be the same."""
        fpath = os.path.join(__datadir__, "data/ADF/basicADF2007.01/dvb_gopt.adfout")
        data = cclib.io.ccread(fpath)
        self.assertIsNotNone(data, "The logfileparser failed to parse the output file")

        cjson_obj = cclib.io.cjsonwriter.CJSON(data, terse=True)
        self.assertEqual(cjson_obj.ccdata, data, "The ccData instance within the CJSON class should be the same as the "
                                                 "one generated by the logfileparsers")

        # Generate the CJSON object to be written into a file.
        cjson_data = cjson_obj.generate_repr()

        with tempfile.NamedTemporaryFile(mode='w') as fp:
            fp.write(cjson_data)
            fp.flush()
            cjson_Reader = cclib.io.cjsonreader.CJSON(fp.name)
            read_cjson_data = cjson_Reader.read_cjson()
        self.assertIsNotNone(read_cjson_data, "The CJSON reader failed to read attributes")

        # The attribute values read by the CJSON reader will be a subset of the total attributes
        # stored by the logfileparser in the ccData object.
        ccdata_dict = data.getattributes()
github cclib / cclib / test / io / testcjsonwriter.py View on Github external
def test_missing_dipole_moment(self):
        """Does the CJSON writer handle missing properties correctly?"""
        fpath = os.path.join(__datadir__, "data/GAMESS/basicGAMESS-US2017/C_bigbasis.out")
        data = cclib.io.ccopen(fpath).parse()
        del data.moments

        cjson = cclib.io.cjsonwriter.CJSON(data).generate_repr()

        json_data = json.loads(cjson)
        self.assertFalse("total dipole moment" in json_data["properties"])
github cclib / cclib / test / io / testcjsonwriter.py View on Github external
def test_zero_dipole_moment(self):
        """Does the CJSON writer handle zero dipole moment correctly?"""
        fpath = os.path.join(__datadir__, "data/GAMESS/basicGAMESS-US2017/C_bigbasis.out")
        data = cclib.io.ccopen(fpath).parse()

        cjson = cclib.io.cjsonwriter.CJSON(data).generate_repr()

        json_data = json.loads(cjson)
        self.assertAlmostEqual(json_data["properties"]['total dipole moment'], 0.0)
github cclib / cclib / test / io / testcjsonwriter.py View on Github external
def test_cjson_generation(self):
        """Does the CJSON format get generated properly?"""
        fpath = os.path.join(__datadir__, "data/ADF/basicADF2007.01/NH3.adfout")
        data = cclib.io.ccread(fpath)

        cjson = cclib.io.cjsonwriter.CJSON(data).generate_repr()

        # The data available in the cjson and ccdata objects should be equal.
        json_data = json.loads(cjson)
        number_of_atoms = json_data['properties']['number of atoms']
        self.assertEqual(number_of_atoms, data.natom)

        dipole_moment = json_data['properties']['total dipole moment']
        self.assertAlmostEqual(
            dipole_moment,
            sqrt(sum(data.moments[1] ** 2))
        )

        # Ensure the bond connectivity index starts from 0
        bonds = json_data.get('bonds', None)
        self.assertIsNotNone(bonds)
        indices = bonds['connections']['index']
github OpenChemistry / avogadrolibs / avogadro / qtplugins / scriptfileformats / formatScripts / cclibScript.py View on Github external
def read():
    # Pass the standard input to ccopen:
    log = ccopen(sys.stdin)
    ccdata = log.parse()

    output_obj = CJSON(ccdata, terse=True)
    output = output_obj.generate_repr()

    return output
github cclib / cclib / cclib / io / cjsonwriter.py View on Github external
def __init__(self, ccdata, terse=False, *args, **kwargs):
        """Initialize the chemical JSON writer object.

        Inputs:
          ccdata - An instance of ccData, parsed from a logfile.
        """

        super(CJSON, self).__init__(ccdata, terse=terse, *args, **kwargs)