How to use test_operators method in Molotov

Best Python code snippet using molotov_python

test_suites.py

Source:test_suites.py

1import unittest2import test_aterm3import test_convenience4import test_expression5import test_full6import test_idx7import test_operators8import test_sc_rules9import test_term10import test_term_map11import test_test12import test_wick13def run_suite():14    suite = unittest.TestSuite()15    suite.addTest(test_test.TestTest("test_framework"))16    suite.addTest(test_aterm.ATermTest("test_mul"))17    suite.addTest(test_aterm.ATermTest("test_merge_external"))18    suite.addTest(test_aterm.ATermTest("test_term_map"))19    suite.addTest(test_aterm.ATermTest("test_tensor_sort"))20    suite.addTest(test_aterm.ATermTest("test_connected"))21    suite.addTest(test_aterm.ATermTest("test_reducible"))22    suite.addTest(test_aterm.ATermTest("test_eq"))23    suite.addTest(test_aterm.ATermTest("test_string"))24    suite.addTest(test_convenience.ConvenienceTest("testE1"))25    suite.addTest(test_convenience.ConvenienceTest("testE2"))26    suite.addTest(test_convenience.ConvenienceTest("testEip1"))27    suite.addTest(test_convenience.ConvenienceTest("testEip2"))28    suite.addTest(test_convenience.ConvenienceTest("testEdip1"))29    suite.addTest(test_convenience.ConvenienceTest("testEea1"))30    suite.addTest(test_convenience.ConvenienceTest("testEea2"))31    suite.addTest(test_convenience.ConvenienceTest("testEdea1"))32    suite.addTest(test_convenience.ConvenienceTest("testP1"))33    suite.addTest(test_convenience.ConvenienceTest("testP2"))34    suite.addTest(test_convenience.ConvenienceTest("testP1E1"))35    suite.addTest(test_convenience.ConvenienceTest("testP1Eip1"))36    suite.addTest(test_convenience.ConvenienceTest("testP1Eea1"))37    suite.addTest(test_convenience.ConvenienceTest("testP2E1"))38    suite.addTest(test_convenience.ConvenienceTest("testP1op"))39    suite.addTest(test_convenience.ConvenienceTest("testP2op"))40    suite.addTest(test_convenience.ConvenienceTest("testEP11op"))41    suite.addTest(test_expression.ExpressionTest("test_resolve0"))42    suite.addTest(test_expression.ExpressionTest("test_resolve1"))43    suite.addTest(test_expression.ExpressionTest("test_resolve2"))44    suite.addTest(test_expression.ExpressionTest("test_resolve3"))45    suite.addTest(test_expression.ExpressionTest("test_resolve_chain"))46    suite.addTest(test_expression.ExpressionTest("test_str"))47    suite.addTest(test_full.FullTest("test_ccsd_T1"))48    suite.addTest(test_full.FullTest("test_p2"))49    suite.addTest(test_idx.IdxTest("test_idx"))50    suite.addTest(test_idx.IdxTest("test_idx_str"))51    suite.addTest(test_idx.IdxTest("test_idx_occ"))52    suite.addTest(test_idx.IdxTest("test_idx_eq"))53    suite.addTest(test_operators.OperatorTest("test_foperator"))54    suite.addTest(test_operators.OperatorTest("test_boperator"))55    suite.addTest(test_operators.OperatorTest("test_projector"))56    suite.addTest(test_operators.OperatorTest("test_tensor"))57    suite.addTest(test_operators.OperatorTest("test_sigma"))58    suite.addTest(test_operators.OperatorTest("test_delta"))59    suite.addTest(test_operators.OperatorTest("test_dagger"))60    suite.addTest(test_operators.OperatorTest("test_string"))61    suite.addTest(test_operators.OperatorTest("test_inc"))62    suite.addTest(test_sc_rules.SCRulesTest("test_0d0"))63    suite.addTest(test_sc_rules.SCRulesTest("test_0d1"))64    suite.addTest(test_sc_rules.SCRulesTest("test_0d2"))65    suite.addTest(test_sc_rules.SCRulesTest("test_1d0a"))66    suite.addTest(test_sc_rules.SCRulesTest("test_1d1a"))67    suite.addTest(test_sc_rules.SCRulesTest("test_1d2a"))68    suite.addTest(test_sc_rules.SCRulesTest("test_1d0b"))69    suite.addTest(test_sc_rules.SCRulesTest("test_1d1b"))70    suite.addTest(test_sc_rules.SCRulesTest("test_1d2b"))71    suite.addTest(test_sc_rules.SCRulesTest("test_2d1a"))72    suite.addTest(test_sc_rules.SCRulesTest("test_2d2a"))73    suite.addTest(test_sc_rules.SCRulesTest("test_2d1b"))74    suite.addTest(test_sc_rules.SCRulesTest("test_2d2b"))75    suite.addTest(test_sc_rules.SCRulesTest("test_2d1c"))76    suite.addTest(test_sc_rules.SCRulesTest("test_2d2c"))77    suite.addTest(test_term_map.TermMapTest("test_null"))78    suite.addTest(test_term_map.TermMapTest("test_label"))79    suite.addTest(test_term.TermTest("test_scalar_mul"))80    suite.addTest(test_term.TermTest("test_mul"))81    suite.addTest(test_term.TermTest("test_mul2"))82    suite.addTest(test_term.TermTest("test_ilist"))83    suite.addTest(test_wick.WickTest("test_valid_contraction"))84    suite.addTest(test_wick.WickTest("test_pair_list"))85    suite.addTest(test_wick.WickTest("test_get_sign"))86    suite.addTest(test_wick.WickTest("test_split_operators"))87    suite.addTest(test_wick.WickTest("test_projector"))88    return suite89if __name__ == '__main__':90    runner = unittest.TextTestRunner()...

00411_accurate_number_comparison.py

Source:00411_accurate_number_comparison.py

...42    if signed:43        return -2**(bits-1) <= value and value <= 2**(bits-1) - 144    else:45        return 0 <= value and value <= 2**bits - 146def test_operators(v1, v2, v1_passed, v2_passed):47    query_str = "{v1} = {v2}, {v1} != {v2}, {v1} < {v2}, {v1} <= {v2}, {v1} > {v2}, {v1} >= {v2},\t".format(v1=v1_passed, v2=v2_passed)48    query_str += "{v1} = {v2}, {v1} != {v2}, {v1} < {v2}, {v1} <= {v2}, {v1} > {v2}, {v1} >= {v2} ".format(v1=v2_passed, v2=v1_passed)49    answers = [v1 == v2, v1 != v2, v1 < v2, v1 <= v2, v1 > v2, v1 >= v2]50    answers += [v2 == v1, v2 != v1, v2 < v1, v2 <= v1, v2 > v1, v2 >= v1]51    answers_str = "\t".join([str(int(x)) for x in answers])52    return (query_str, answers_str)53VALUES = [x for x in get_values() if is_valid_integer(x)]54def test_pair(v1, v2):55    query = "SELECT {}, {}, ".format(v1, v2)56    answers = "{}\t{}\t".format(v1, v2)57    q, a = test_operators(v1, v2, str(v1), str(v2))58    query += q59    answers += a60    if TEST_WITH_CASTING:61        for t1 in TYPES.iterkeys():62            if inside_range(v1, t1):63                for t2 in TYPES.iterkeys():64                    if inside_range(v2, t2):65                        q, a = test_operators(v1, v2, 'to{}({})'.format(t1, v1), 'to{}({})'.format(t2, v2))66                        query += ', ' + q67                        answers += "\t" + a68    check_answers(query, answers)69    return query, answers70VALUES_INT = [0, -1, 1, 2**64-1, 2**63, -2**63, 2**63-1, 2**51, 2**52, 2**53-1, 2**53, 2**53+1, 2**53+2, -2**53+1, -2**53, -2**53-1, -2**53-2, 2*52, -2**52]71VALUES_FLOAT = [float(x) for x in VALUES_INT + [-0.5, 0.5, -1.5, 1.5, 2**53, 2**51 - 0.5, 2**51 + 0.5, 2**60, -2**60, -2**63 - 10000, 2**63 + 10000]]72def test_float_pair(i, f):73    f_str = ("%.9f" % f)74    query = "SELECT '{}', '{}', ".format(i, f_str)75    answers = "{}\t{}\t".format(i, f_str)76    q, a = test_operators(i, f, i, f_str)77    query += q78    answers += a79    if TEST_WITH_CASTING:80        for t1 in TYPES.iterkeys():81            if inside_range(i, t1):82                q, a = test_operators(i, f, 'to{}({})'.format(t1, i), f_str)83                query += ', ' + q84                answers += "\t" + a85    check_answers(query, answers)86    return query, answers87def main():88    if GENERATE_TEST_FILES:89        base_name = '00411_accurate_number_comparison'90        sql_file = open(base_name + '.sql', 'wt')91        ref_file = open(base_name + '.reference', 'wt')92    for (v1, v2) in itertools.combinations(VALUES, 2):93        q, a = test_pair(v1, v2)94        if GENERATE_TEST_FILES:95            sql_file.write(q + ";\n")96            ref_file.write(a + "\n")...

zmat_functions.py

Source:zmat_functions.py

1# -*- coding: utf-8 -*-2import numpy as np3import sympy4from chemcoord import export5from chemcoord.internal_coordinates.zmat_class_main import Zmat6@export7class DummyManipulation(object):8    """Contextmanager that controls the behaviour of9    :meth:`~chemcoord.Zmat.safe_loc` and10    :meth:`~chemcoord.Zmat.safe_iloc`.11    In the following examples it is assumed, that using the assignment with12    :meth:`~chemcoord.Zmat.safe_loc` would lead to an invalid reference.13    Then there are two possible usecases::14        with DummyManipulation(zmat, True):15            zmat.safe_loc[...] = ...16            # This inserts required dummy atoms and removes them,17            # if they are not needed anymore.18            # Removes only dummy atoms, that were automatically inserted.19        with DummyManipulation(zmat, False):20            zmat.safe_loc[...] = ...21            # This raises an exception22            # :class:`~chemcoord.exceptions.InvalidReference`.23            # which can be handled appropiately.24            # The zmat instance is unmodified, if an exception was raised.25    """26    def __init__(self, dummy_manipulation_allowed, cls=None):27        if cls is None:28            cls = Zmat29        self.cls = cls30        self.dummy_manipulation_allowed = dummy_manipulation_allowed31        self.old_value = self.cls.dummy_manipulation_allowed32    def __enter__(self):33        self.cls.dummy_manipulation_allowed = self.dummy_manipulation_allowed34    def __exit__(self, exc_type, exc_value, traceback):35        self.cls.dummy_manipulation_allowed = self.old_value36@export37class TestOperators(object):38    """Switch the validity testing of zmatrices resulting from operators.39    The following examples is done with ``+``40    it is assumed, that adding ``zmat_1`` and ``zmat_2``41    leads to a zmatrix with an invalid reference::42        with TestOperators(True):43            zmat_1 + zmat_244            # Raises InvalidReference Exception45    """46    def __init__(self, test_operators, cls=None):47        if cls is None:48            cls = Zmat49        self.cls = cls50        self.test_operators = test_operators51        self.old_value = self.cls.test_operators52    def __enter__(self):53        self.cls.test_operators = self.test_operators54    def __exit__(self, exc_type, exc_value, traceback):55        self.cls.test_operators = self.old_value56@export57class PureInternalMovement(object):58    """Remove the translational and rotational degrees of freedom.59    When doing assignments to the z-matrix::60        with PureInternalMovement(True):61            zmat_1.loc[1, 'bond'] = value62    the translational and rotational degrees of freedom are automatically projected oout.63    For infinitesimal movements this would be done with the Eckhard conditions,64    but in this case we allow large non-infinitesimal movements.65    For the details read [6]_.66    """67    def __init__(self, pure_internal_mov, cls=None):68        if cls is None:69            cls = Zmat70        self.cls = cls71        self.pure_internal_mov = pure_internal_mov72        self.old_value = self.cls.pure_internal_mov73    def __enter__(self):74        self.cls.pure_internal_mov = self.pure_internal_mov75    def __exit__(self, exc_type, exc_value, traceback):76        self.cls.pure_internal_mov = self.old_value77def apply_grad_cartesian_tensor(grad_X, zmat_dist):78    """Apply the gradient for transformation to cartesian space onto zmat_dist.79    Args:80        grad_X (:class:`numpy.ndarray`): A ``(3, n, n, 3)`` array.81            The mathematical details of the index layout is explained in82            :meth:`~chemcoord.Cartesian.get_grad_zmat()`.83        zmat_dist (:class:`~chemcoord.Zmat`):84            Distortions in Zmatrix space.85    Returns:86        :class:`~chemcoord.Cartesian`: Distortions in cartesian space.87    """88    columns = ['bond', 'angle', 'dihedral']89    C_dist = zmat_dist.loc[:, columns].values.T90    try:91        C_dist = C_dist.astype('f8')92        C_dist[[1, 2], :] = np.radians(C_dist[[1, 2], :])93    except (TypeError, AttributeError):94        C_dist[[1, 2], :] = sympy.rad(C_dist[[1, 2], :])95    cart_dist = np.tensordot(grad_X, C_dist, axes=([3, 2], [0, 1])).T96    from chemcoord.cartesian_coordinates.cartesian_class_main import Cartesian97    return Cartesian(atoms=zmat_dist['atom'],...

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