README
1APBS validation and test cases
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3
4This directory serves as the root directory for the APBS test suite. This
5directory contains python source files used for testing an an input file
6containing the input files for apbs and the expected results for each test case.
7
8The input file is caled test_cases.cfg, and the main testing program is called
9apbs_tester.py.
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11
12
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14Usage
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16
17The following is a usage description for apbs_tester.py
18
19
20$ python apbs_tester.py [options]
21
22Options:
23 -h, --help show this help message and exit
24 -c FILE, --test_config=FILE
25 Set the test configuration file to FILE
26 -t TEST, --target_test=TEST
27 Set the test to run to TEST
28 -o, --ocd Run APBS in OCD mode
29 -l FILE, --log_file=FILE
30 Save the test log to FILE.
31
32
33** Note: If apbs_tester.py execute bit is set, it may be run from command line
34 Unix based systems only
35
36
37-------------
38Test Sections
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40
41The sections of the test file follow the following format:
42
43
44[Some-Section]
45input_directory : /path/to/some-example
46some-forces : forces
47some-input : * * 1.0E+01 2.0E+02
48
49
50* The first element describes the name of the test section
51* The first property is the input_directory. This is the location of inputs
52* The followiing properties are test cases
53 * The property name is also the name of the input file concatenated with .in
54 * The property name will also be used for the output from apbs
55 apbs some-input.in > some-input.out
56 * If the value of the property is 'forces' a forces test will be run
57 * If the value of the property is a list of floats, these are expected outputs
58 * If a '*' is used in place of a float, the output will be ignored
59 Some test cases have multiple outputs. The test function parses each of
60 these, but if a '*' is used, the output will be ignored in testing. Most
61 often, the first outputs are intermediate followed by a final output, and
62 the test case is only concerned with the final output
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64