How to use the cclib.parser.logfileparser.Logfile function in cclib

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github cclib / cclib / test / parser / testlogfileparser.py View on Github external
def test_parse_check_values(self):
        """Are custom checks performed after parsing finishes?
        
        The purpose of this test is not to comprehensively cover all the checks,
        but rather to make sure the call and logging works. The unit tests
        for the data class should have comprehensive coverage.
        """
        _, path = tempfile.mkstemp()
        logfileclass = cclib.parser.logfileparser.Logfile
        logfileclass.__abstractmethods__ = set()
        parser = logfileclass(path)
        parser.extract = lambda self, inputfile, line: None
        parser.logger = mock.Mock()

        parser.etenergies = [1, -1]
        parser.parse()
        try:
            parser.logger.error.assert_called_once()
        except AttributeError: # assert_called_once is not availible until python 3.6
            self.assertEqual(parser.logger.error.call_count, 1, "Expected mock to have been called once. Called {} times.".format(parser.logger.error.call_count))
github cclib / cclib / cclib / parser / turbomoleparser.py View on Github external
(nbasis_text, symm)=line.split()
            self.symmetries.append(symm)

            nbasis=int(nbasis_text)
            coeff_arr=numpy.zeros((nbasis, 2), float)

            for j in range(0, nbasis, 1):
                line=inputfile.next()
                (e1_text, e2_text)=line.split()
                coeff_arr[j][0]=float(e1_text)
                coeff_arr[j][1]=float(e2_text)

            self.coefficients.append(coeff_arr)
            line=inputfile.next()

class Turbomole(logfileparser.Logfile):
    """A Turbomole log file."""

    def __init__(self, *args, **kwargs):
        super(Turbomole, self).__init__(logname="Turbomole", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "Turbomole output file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'Turbomole("%s")' % (self.filename)

    def normalisesym(self, label):
        """Normalise the symmetries used by Turbomole."""
        raise NotImplementedError('Now yet implemented for Turbomole.')
github cclib / cclib / cclib / parser / molcasparser.py View on Github external
# the terms of the BSD 3-Clause License.

"""Parser for Molcas output files"""

from __future__ import print_function

import re
import string

import numpy

from cclib.parser import logfileparser
from cclib.parser import utils


class Molcas(logfileparser.Logfile):
    """A Molcas log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(Molcas, self).__init__(logname="Molcas", *args, **kwargs)

    def __str__(self):
        """Return a string repeesentation of the object."""
        return "Molcas log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'Molcas("%s")' % (self.filename)

    #These are yet to be implemented.
github cclib / cclib / cclib / parser / orcaparser.py View on Github external
"""Parser for ORCA output files"""


from __future__ import print_function

import re

import numpy
from packaging.version import parse as parse_version

from cclib.parser import logfileparser
from cclib.parser import utils


class ORCA(logfileparser.Logfile):
    """An ORCA log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(ORCA, self).__init__(logname="ORCA", *args, **kwargs)


    def __str__(self):
        """Return a string representation of the object."""
        return "ORCA log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'ORCA("%s")' % (self.filename)
github cclib / cclib / cclib / parser / daltonparser.py View on Github external
# the terms of the BSD 3-Clause License.

"""Parser for DALTON output files"""


from __future__ import print_function

import re

import numpy

from cclib.parser import logfileparser
from cclib.parser import utils


class DALTON(logfileparser.Logfile):
    """A DALTON log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(DALTON, self).__init__(logname="DALTON", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "DALTON log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'DALTON("%s")' % (self.filename)

    def normalisesym(self, label):
github cclib / cclib / cclib / parser / psi4parser.py View on Github external
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.

"""Parser for Psi4 output files."""

from collections import namedtuple

import numpy

from cclib.parser import data
from cclib.parser import logfileparser
from cclib.parser import utils


class Psi4(logfileparser.Logfile):
    """A Psi4 log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(Psi4, self).__init__(logname="Psi4", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "Psi4 log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'Psi4("%s")' % (self.filename)

    def before_parsing(self):
github cclib / cclib / cclib / parser / nwchemparser.py View on Github external
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.

"""Parser for NWChem output files"""


import itertools
import re

import numpy

from cclib.parser import logfileparser
from cclib.parser import utils


class NWChem(logfileparser.Logfile):
    """An NWChem log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(NWChem, self).__init__(logname="NWChem", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "NWChem log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'NWChem("%s")' % (self.filename)

    def normalisesym(self, label):
github cclib / cclib / cclib / parser / mopacparser.py View on Github external
import re
import math

import numpy

from cclib.parser import data
from cclib.parser import logfileparser
from cclib.parser import utils


def symbol2int(symbol):
    t = utils.PeriodicTable()
    return t.number[symbol]

class MOPAC(logfileparser.Logfile):
    """A MOPAC20XX output file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(MOPAC, self).__init__(logname="MOPAC", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "MOPAC log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'MOPAC("%s")' % (self.filename)

    def normalisesym(self, label):
github chrisjsewell / PyGauss / pygauss / cclib_patch / parser / gausscomparser.py View on Github external
from __future__ import print_function
import re

import numpy

# CJS changed . to cclib.parser
from cclib.parser import logfileparser
from cclib.parser import utils

from chemlab.db import ChemlabDB
cdb = ChemlabDB()
symbols = cdb.get('data', 'symbols')


class Gausscom(logfileparser.Logfile):
    """A Gaussian 98/03 com file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(Gausscom, self).__init__(logname="Gausscom", *args, **kwargs)
        
    def __str__(self):
        """Return a string representation of the object."""
        return "Gaussian com file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'Gausscom("%s")' % (self.filename)
github cclib / cclib / cclib / parser / psi3parser.py View on Github external
# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.

"""Parser for Psi3 output files."""

import numpy

from cclib.parser import logfileparser
from cclib.parser import utils


class Psi3(logfileparser.Logfile):
    """A Psi3 log file."""

    def __init__(self, *args, **kwargs):

        # Call the __init__ method of the superclass
        super(Psi3, self).__init__(logname="Psi3", *args, **kwargs)

    def __str__(self):
        """Return a string representation of the object."""
        return "Psi3 log file %s" % (self.filename)

    def __repr__(self):
        """Return a representation of the object."""
        return 'Psi3("%s")' % (self.filename)

    def normalisesym(self, label):