def test_complex_key_val():
complex_xyz_string = (
' ' # start with a separator
'str=astring '
'quot="quoted value" '
'quote_special="a_to_Z_$%%^&*" '
r'escaped_quote="esc\"aped" '
'true_value '
'false_value = F '
'integer=22 '
'floating=1.1 '
'int_array={1 2 3} '
'float_array="3.3 4.4" '
'virial="1 4 7 2 5 8 3 6 9" ' # special 3x3, fortran ordering
'not_a_3x3_array="1 4 7 2 5 8 3 6 9" ' # should be left as a 9-vector
'Lattice=" 4.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 7.0 " ' # spaces in arr
'scientific_float=1.2e7 '
'scientific_float_2=5e-6 '
'scientific_float_array="1.2 2.2e3 4e1 3.3e-1 2e-2" '
'not_array="1.2 3.4 text" '
'bool_array={T F T F} '
'bool_array_2=" T, F, T " ' # leading spaces
'not_bool_array=[T F S] '
# read and write
# '\xfcnicode_key=val\xfce ' # fails on AppVeyor
'unquoted_special_value=a_to_Z_$%%^&* '
'2body=33.3 '
'hyphen-ated '
# parse only
'many_other_quotes="4 8 12" '
'comma_separated="7, 4, -1" '
'bool_array_commas=[T, T, F, T] '
'Properties=species:S:1:pos:R:3 '
'multiple_separators '
'double_equals=abc=xyz '
'trailing '
'"with space"="a value" '
r'space\"="a value" '
# tests of JSON functionality
'f_str_looks_like_array="[[1, 2, 3], [4, 5, 6]]" '
'f_float_array="_JSON [[1.5, 2, 3], [4, 5, 6]]" '
'f_int_array="_JSON [[1, 2], [3, 4]]" '
'f_bool_bare '
'f_bool_value=F '
'f_irregular_shape="_JSON [[1, 2, 3], [4, 5]]" '
'f_dict={_JSON {"a" : 1}} '
)
expected_dict = {
'str': 'astring',
'quot': "quoted value",
'quote_special': u"a_to_Z_$%%^&*",
'escaped_quote': 'esc"aped',
'true_value': True,
'false_value': False,
'integer': 22,
'floating': 1.1,
'int_array': np.array([1, 2, 3]),
'float_array': np.array([3.3, 4.4]),
'virial': np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]]),
'not_a_3x3_array': np.array([1, 4, 7, 2, 5, 8, 3, 6, 9]),
'Lattice': np.array([[4.3, 0.0, 0.0],
[0.0, 3.3, 0.0],
[0.0, 0.0, 7.0]]),
'scientific_float': 1.2e7,
'scientific_float_2': 5e-6,
'scientific_float_array': np.array([1.2, 2200, 40, 0.33, 0.02]),
'not_array': "1.2 3.4 text",
'bool_array': np.array([True, False, True, False]),
'bool_array_2': np.array([True, False, True]),
'not_bool_array': 'T F S',
# '\xfcnicode_key': 'val\xfce', # fails on AppVeyor
'unquoted_special_value': 'a_to_Z_$%%^&*',
'2body': 33.3,
'hyphen-ated': True,
'many_other_quotes': np.array([4, 8, 12]),
'comma_separated': np.array([7, 4, -1]),
'bool_array_commas': np.array([True, True, False, True]),
'Properties': 'species:S:1:pos:R:3',
'multiple_separators': True,
'double_equals': 'abc=xyz',
'trailing': True,
'with space': 'a value',
'space"': 'a value',
'f_str_looks_like_array': '[[1, 2, 3], [4, 5, 6]]',
'f_float_array': np.array([[1.5, 2, 3], [4, 5, 6]]),
'f_int_array': np.array([[1, 2], [3, 4]]),
'f_bool_bare': True,
'f_bool_value': False,
'f_irregular_shape': np.array([[1, 2, 3], [4, 5]], object),
'f_dict': {"a": 1}
}
parsed_dict = extxyz.key_val_str_to_dict(complex_xyz_string)
np.testing.assert_equal(parsed_dict, expected_dict)
key_val_str = extxyz.key_val_dict_to_str(expected_dict)
parsed_dict = extxyz.key_val_str_to_dict(key_val_str)
np.testing.assert_equal(parsed_dict, expected_dict)
# Round trip through a file with complex line.
# Create file with the complex line and re-read it afterwards.
with open('complex.xyz', 'w', encoding='utf-8') as f_out:
f_out.write('1\n{}\nH 1.0 1.0 1.0'.format(complex_xyz_string))
complex_atoms = ase.io.read('complex.xyz')
# test all keys end up in info, as expected
for key, value in expected_dict.items():
if key in ['Properties', 'Lattice']:
continue # goes elsewhere
else:
np.testing.assert_equal(complex_atoms.info[key], value)
'bool_array_2': np.array([True, False, True]),
'not_bool_array': 'T F S',
u'\xfcnicode_key': u'val\xfce',
'unquoted_special_value': u'a_to_Z_$%%^&*\xfc\u2615',
'2body': 33.3,
'hyphen-ated': True,
'many_other_quotes': np.array([4, 8, 12]),
'comma_separated': np.array([7, 4, -1]),
'bool_array_commas': np.array([True, True, False, True]),
'Properties': 'species:S:1:pos:R:3',
'multiple_separators': True,
'double_equals': 'abc=xyz',
'trailing': True
}
parsed_dict = extxyz.key_val_str_to_dict(complex_xyz_string)
np.testing.assert_equal(parsed_dict, expected_dict)
key_val_str = extxyz.key_val_dict_to_str(expected_dict)
parsed_dict = extxyz.key_val_str_to_dict(key_val_str)
np.testing.assert_equal(parsed_dict, expected_dict)
# Round trip through a file with complex line.
# Create file with the complex line and re-read it afterwards.
# Test is disabled as it requires that file io defaults to utf-8 encoding
# which is not guaranteed on Python 2 and varies with LC_ variables
# on linux. Test can be enabled if ase ever strongly enforces utf-8
# everywhere.
if False:
with open('complex.xyz', 'w', encoding='utf-8') as f_out:
f_out.write('1\n{}\nH 1.0 1.0 1.0'.format(complex_xyz_string))
