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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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Spline tests fail in debug mode #249

Closed Luthaf closed 1 year ago

Luthaf commented 1 year ago

running RASCALINE_BUILD_TYPE=debug tox -e all-deps gives the following failures:

FAILED python/rascaline/tests/utils/splines.py::test_fourier_space_spliner[0-1.0] - rascaline.status.RascalError: internal error (this is likely a bug, please report it): assertion failed: x >= self.parameters.start && x <= self.parameters.stop
FAILED python/rascaline/tests/utils/splines.py::test_fourier_space_spliner[0-0.0] - rascaline.status.RascalError: internal error (this is likely a bug, please report it): assertion failed: x >= self.parameters.start && x <= self.parameters.stop
FAILED python/rascaline/tests/utils/splines.py::test_fourier_space_spliner[1-1.0] - rascaline.status.RascalError: internal error (this is likely a bug, please report it): assertion failed: x >= self.parameters.start && x <= self.parameters.stop
FAILED python/rascaline/tests/utils/splines.py::test_fourier_space_spliner[1-0.0] - rascaline.status.RascalError: internal error (this is likely a bug, please report it): assertion failed: x >= self.parameters.start && x <= self.parameters.stop

This looks like we are trying to evaluate the spline outside of its definition domain. @PicoCentauri would you have time to look at it?

PicoCentauri commented 1 year ago

Yes sure. I will look at on Monday.