Fix OIF force summary function #4813
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Fix regression introduced in 56e77ed.
| cell.mesh.triangles = cell.mesh.triangles[:20] | ||
| # smoke test | ||
| results = cell.elastic_forces(el_forces=6 * [0], f_metric=6 * [1]) | ||
| ref = [0., 1.36730815e-12, 22.4985704, 6838.5749, 7.3767594, 6816.6342] |
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where do these nice numbers come from?
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It's a verbatim copy of the output of the elastic forces calculation. I get the same values on ESPResSo 4.2.1, so the main branch is consistent with the last release. The second value in the list is sensitive to numerical errors and gives different results on ARM vs x86 architectures, which is why a non-zero absolute tolerance is used. As far as I understand it, these numbers should be fully deterministic on a given hardware.
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not the best physics test then but the best we get I guess
christophlohrmann
approved these changes
Oct 20, 2023
RudolfWeeber
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Nov 6, 2023
jngrad
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Dec 5, 2023
Description of changes: - bugfix: `OifCell.elastic_forces()` no longer throws a `TypeError` - add a smoke test for that function
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Description of changes:
OifCell.elastic_forces()no longer throws aTypeError