1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
|
# Copyright (c) 2024, 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 the CJSON reader."""
import os
import tempfile
import cclib
import numpy as np
__filedir__ = os.path.dirname(__file__)
__filepath__ = os.path.realpath(__filedir__)
__datadir__ = os.path.join(__filepath__, "..", "..")
class CJSONReaderTest:
"""Unit tests for the CJSON reader."""
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)
assert data is not None, "The logfileparser failed to parse the output file"
cjson_obj = cclib.io.cjsonwriter.CJSON(data, terse=True)
assert (
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()
read_cjson_data = cclib.io.ccread(fp.name, cjson=True)
assert read_cjson_data is not None, "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()
# Check if each 'key:value' pair read by the CJSON reader is equal to
# the corresponding 'key:value' pair present in the ccData object.
for key in read_cjson_data:
ccdata_value = ccdata_dict[key]
cjson_value = read_cjson_data[key]
# The values in the ccData object might be of numpy types whereas
# the values obtained by the CJSON reader are of the inbuilt python
# types. Conversion of numpy types into python types happens here:
if isinstance(ccdata_value, (np.ndarray, list)):
ccdata_value = np.asarray(ccdata_value).tolist()
if isinstance(ccdata_value, dict):
temp_dict = {}
for ccdata_key in ccdata_value:
dict_value = ccdata_value[ccdata_key]
if isinstance(dict_value, np.ndarray):
dict_value = np.asarray(dict_value).tolist()
temp_dict[ccdata_key] = dict_value
ccdata_value = temp_dict
# The 'moments' attribute present in the CJSON is a post processed
# value obtained from the moments key within ccData. Hence the
# values for moments will be always different. TODO: Create a
# naming convention for post processed attributes within the CJSON
# structure.
if key != "moments":
assert ccdata_value == cjson_value
|
