It would help a lot to know more about the patch.
Yes, it seems as if the coordinates are different. This may be less
relevant (e.g., you change a force field, so the optimization will differ).
Best,
-Geoff
On Feb 14, 2024 at 3:35:14 PM, David van der Spoel <
david.vandersp...@icm.uu.se> wrote:
> Dear devs,
>
> I'm trying to debug the output of a test for a patch that I wrote:
>
> 230/233 Test #230: pybindtest_obconv_writers ........***Failed Error
> regular expression found in output. Regex=[FAIL] 0.73
>
> Running it with
> % export CTEST_OUTPUT_ON_FAILURE=1
> % cmake -P
> "/Users/spoel/tmp/openbabel/build/test/pybindtest_obconv_writers.cmake"
> >& output.txt
>
> Yields in the output.txt the following from what I deduce that
> coordinates are generated incorrectly. Is that correct? Is there a way
> to analyze this in a more comprehensible manner?
>
> Traceback (most recent call last):
> File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
> 2761, in test_default
> self.assertWriters(self.fmt, """\
> File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
> 258, in assertWriters
> test_write_string(self, mol, conv, expected_output, normalize)
> File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
> 165, in test_write_string
> test_case.assertMultiLineEqual(output.replace("\r\n", "\n"),
> expected_output.replace("\r\n", "\n"))
> AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1072
> chars]]\n}' != '{\n [1926 chars]102012\
> n ],\n "y": [[1070 chars]]\n}'
> {
> <snip>
> "conformers": [
> {
> "x": [
> 1.5846,
> 1.5703,
> 2.4295,
> 3.3031,
> 3.3175,
> 0.0,
> -1.0005,
> 2.313816216007316,
> 0.669250157347277,
> 2.4146659588503769,
> 4.189331679349326,
> 4.052466878708012,
> - -1.4648575597102014
> ? ^
> + -1.4648575597102012
> ? ^
> ],
> "y": [
> - -0.0249,
> - 0.9755,
> - 1.4882,
> ? ^^^
> + 1.5846,
> ? ++ ^
> - 1.0004,
> ? ^^^
> + 1.5703,
> ? ++ ^
> - -0.0,
> ? ^^ ^
> + 2.4295,
> ? ^ ^^^^
> + 3.3031,
> + 3.3175,
> 0.0,
> - 0.0051,
> ? ^ -
> + -1.0005,
> ? ^^ +
> - -0.7551518129467202,
> - 1.4786234252700852,
> - 2.520093381713039,
> - 1.5291886255562557,
> - -0.7244637238690441,
> - 0.8189433858796095
> + 2.313816216007316,
> + 0.669250157347277,
> + 2.4146659588503769,
> + 4.189331679349326,
> + 4.052466878708012,
> + -1.4648575597102012
> ],
>
> --
> David van der Spoel, Ph.D.,
> Professor of Computational Molecular Biophysics
> Uppsala University.
> http://virtualchemistry.org
>
>
>
>
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