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# -*- 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.
"""Unit tests for parser ccio module."""
import os
import sys
import tempfile
import unittest
import cclib
from six import add_move, MovedModule
add_move(MovedModule('mock', 'mock', 'unittest.mock'))
from six.moves import mock
from six import StringIO
__filedir__ = os.path.dirname(__file__)
__filepath__ = os.path.realpath(__filedir__)
__datadir__ = os.path.join(__filepath__, "..", "..")
class guess_fileypeTest(unittest.TestCase):
def setUp(self):
self.guess = cclib.io.ccio.guess_filetype
def test_fail(self):
"""Does the function fail as expected?"""
self.assertIsNone(self.guess([]))
self.assertIsNone(self.guess(None))
self.assertIsNone(self.guess(os.devnull))
self.assertIsNone(self.guess(['test', 'random', 'quantum chemistry']))
def test_programs(self):
"""Does the function catch programs as expected?"""
self.assertEqual(self.guess(["Amsterdam Density Functional"]), cclib.parser.ADF)
self.assertEqual(self.guess(['Dalton - An Electronic Structure Program']), cclib.parser.DALTON)
self.assertEqual(self.guess(['GAMESS']), cclib.parser.GAMESS)
self.assertEqual(self.guess(['G A M E S S - U K']), cclib.parser.GAMESSUK)
self.assertEqual(self.guess(['Gaussian, Inc.']), cclib.parser.Gaussian)
self.assertEqual(self.guess(['Jaguar']), cclib.parser.Jaguar)
self.assertEqual(self.guess(['PROGRAM SYSTEM MOLPRO']), cclib.parser.Molpro)
self.assertEqual(self.guess(['MOPAC2016']), cclib.parser.MOPAC)
self.assertEqual(self.guess(['Northwest Computational Chemistry Package']), cclib.parser.NWChem)
self.assertEqual(self.guess(['O R C A']), cclib.parser.ORCA)
self.assertEqual(self.guess(["PSI3: An Open-Source Ab Initio Electronic Structure Package"]), cclib.parser.Psi3)
self.assertEqual(self.guess(["Psi4: An Open-Source Ab Initio Electronic Structure Package"]), cclib.parser.Psi4)
self.assertEqual(self.guess(['A Quantum Leap Into The Future Of Chemistry']), cclib.parser.QChem)
class ccreadTest(unittest.TestCase):
def setUp(self):
self.ccread = cclib.io.ccio.ccread
def test_fail(self):
"""Does the function fail as expected?"""
self.assertIsNone(self.ccread("", quiet=True))
self.assertIsNone(self.ccread([], quiet=True))
self.assertIsNone(self.ccread(None, quiet=True))
class ccopenTest(unittest.TestCase):
def setUp(self):
self.ccopen = cclib.io.ccio.ccopen
def test_ccopen_fail(self):
"""Does the function fail as expected?"""
self.assertIsNone(self.ccopen("", quiet=True))
self.assertIsNone(self.ccopen([], quiet=True))
self.assertIsNone(self.ccopen(None, quiet=True))
def test_list_of_filenames(self):
"""Can we ccopen a list of filenames (https://github.com/cclib/cclib/issues/350)?"""
absdir = os.path.dirname(os.path.abspath(__file__))
rootdir = os.path.join(os.sep, *absdir.split(os.sep)[:-2])
molprodir = os.path.join(rootdir, "data", "Molpro", "basicMolpro2012")
filenames = ["dvb_gopt.out", "dvb_gopt.log"]
filepaths = [os.path.join(molprodir, fn) for fn in filenames]
self.assertIsNotNone(self.ccopen(filepaths))
self.assertIsNotNone(self.ccopen(filepaths).parse())
def test_cjson_empty_tempfile(self):
"""Do we get a CJSON object when the keyword argument used?"""
with tempfile.NamedTemporaryFile() as tf:
self.assertIsInstance(self.ccopen(tf.name, cjson=True), cclib.io.cjsonreader.CJSON)
@unittest.skipIf(os.environ.get('CCLIB_SKIP_NETWORK_TESTS', False),
"Skipping network tests")
def test_url_io(self):
"""Does the function works with URLs such good as with filenames?"""
fpath = os.path.join(__datadir__, "data")
base_url = "https://raw.githubusercontent.com/cclib/cclib/master/data/"
filenames = ["QChem/basicQChem5.1/dvb_td.out", "Molpro/basicMolpro2012/h2o_mp2.out"]
for fname in filenames:
self.assertEqual(self.ccopen(os.path.join(fpath, fname), quiet=True).parse().getattributes(tolists=True),
self.ccopen(base_url + fname, quiet=True).parse().getattributes(tolists=True))
@unittest.skipIf(os.environ.get('CCLIB_SKIP_NETWORK_TESTS', False),
"Skipping network tests")
def test_multi_url_io(self):
"""Does the function works with multiple URLs such good as with multiple filenames?"""
fpath = os.path.join(__datadir__, "data")
base_url = "https://raw.githubusercontent.com/cclib/cclib/master/data/"
filenames = ["Molpro/basicMolpro2012/dvb_gopt.out", "Molpro/basicMolpro2012/dvb_gopt.log"]
self.assertEqual(
self.ccopen([os.path.join(fpath, fname) for fname in filenames], quiet=True)
.parse().getattributes(tolists=True),
self.ccopen([base_url + fname for fname in filenames], quiet=True)
.parse().getattributes(tolists=True))
@unittest.skip("This should also work if cjsonreader supported streams.")
def test_cjson(self):
"""Do we get a CJSON object then keyword argument used?"""
self.assertIsInstance(self.ccopen(StringIO(""), cjson=True), cclib.io.cjsonreader.CJSON)
class _determine_output_formatTest(unittest.TestCase):
def setUp(self):
self._determine_output_format = cclib.io.ccio._determine_output_format
self.UnknownOutputFormatError = cclib.io.ccio.UnknownOutputFormatError
def test_outputclass(self):
"""Does the function determine output class as expected."""
outputtype = "xyz"
outputdest = "file.xyz"
self.assertEqual(self._determine_output_format(outputtype, outputdest),
cclib.io.xyzwriter.XYZ)
# Must raise a KeyError for unsuported extensions
self.assertRaises(self.UnknownOutputFormatError,
self._determine_output_format, 'ext', outputdest)
self.assertRaises(self.UnknownOutputFormatError,
self._determine_output_format, None, None)
class fallbackTest(unittest.TestCase):
def setUp(self):
self.fallback = cclib.io.ccio.fallback
def test_fallback_fail(self):
"""Does the function fail as expected?"""
self.assertIsNone(self.fallback(None))
class ccframeTest(unittest.TestCase):
@mock.patch("cclib.io.ccio._has_pandas", False)
def test_ccframe_call_without_pandas(self):
"""Does ccframe fails cleanly if Pandas can't be imported?"""
with self.assertRaisesRegexp(
ImportError, "You must install `pandas` to use this function"
):
cclib.io.ccio.ccframe([])
if __name__ == "__main__":
unittest.main()
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