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P3M-based electrostatics and magnetostatics tuning functions ignore errors #3868
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There are more issues with electrostatics tuning: several errors are simply appended to the standard log string, preventing |
The magnetostatics |
The script interface for P3M in the metallic case is broken since before 4.0. |
The code samples in the user guide for electrostatics/magnetostatics don't run in pypresso. The user guide says |
The epsilon parameter is changed to 0 during tuning in |
Fixes #3868 Description of changes: - core: correctly propagate errors codes in the P3M/DP3M tuning functions to avoid infinite loops - core: rely on `runtimeErrorMsg()` instead of printing error messages to stderr or char arrays - python: catch errors from the P3M/DP3M tuning functions in the `tune()` method of the relevant python Actors - python: fix the broken `'metallic'` case of the P3M `epsilon` parameter - testsuite: add tests for the `'metallic'` case and for the new exception mechanism - python: fix the non-metallic epsilon case (epsilon was always set to 0 for `P3M ` and `P3MGPU` in the core since 4.0.0) - documentation: fix broken code examples in the user guide - documentation: mention P3M doesn't support non-cubic boxes for non-metallic epsilon
…#3869) Fixes espressomd#3868 Description of changes: - core: correctly propagate errors codes in the P3M/DP3M tuning functions to avoid infinite loops - core: rely on `runtimeErrorMsg()` instead of printing error messages to stderr or char arrays - python: catch errors from the P3M/DP3M tuning functions in the `tune()` method of the relevant python Actors - python: fix the broken `'metallic'` case of the P3M `epsilon` parameter - testsuite: add tests for the `'metallic'` case and for the new exception mechanism - python: fix the non-metallic epsilon case (epsilon was always set to 0 for `P3M ` and `P3MGPU` in the core since 4.0.0) - documentation: fix broken code examples in the user guide - documentation: mention P3M doesn't support non-cubic boxes for non-metallic epsilon
…#3869) Fixes espressomd#3868 Description of changes: - core: correctly propagate an error code in the P3M tuning function to avoid an infinite loop - python: fix the broken `'metallic'` case of the P3M `epsilon` parameter - python: fix the non-metallic epsilon case (epsilon was always set to 0 for `P3M ` and `P3MGPU` in the core since 4.0.0) - documentation: fix broken code examples in the user guide - documentation: mention P3M doesn't support non-cubic boxes for non-metallic epsilon
The electrostatics tuning function runs into an infinite loop if the system time step is not set. Magnetostatics tuning is not affected. Regression introduced in 4.1.0 by #3141. MWE:
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