Improve exception handling and fix various regressions #4479
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Check Particle setters/getters on empty myconfig files. Fix incorrect position of the LB boundary in the VTK test. Make VirtualSitesRelative tests independent from each other and faster using less particles (runtime scales with n_part^2). Fix MAX_NUM_PROC regression in the checkpoint test CMake logic.
Use a temporary directory in I/O tests to automate file cleanup. Improve testing of importlib_wrapper and reduce code duplication.
When a real particle is not found, queue a runtime error instead of throwing a fatal error.
Add missing calls to handle_errors() and remove superfluous ones. When calling a script interface method, call handle_errors() with a clear error message. Catch null quaternions in the script interface to avoid triggering a fatal error in boost::qvm. Prevent relative virtual sites from tracking themselves.
Rename `make_map()` to `make_unordered_map_of_variants()` to better reflect its role. Remove `get_map()` and instead implement getter `template <class T> get_value<std::unordered_map<int, T>>(Variant)`. Make Variant runtime error messages human-readable by substituting the Variant demangled name by the string "ScriptInterface::Variant". Reduce code duplication.
When LB_BOUNDARIES is not compiled in, the return type changes and the function pointer stored in the MpiCallbacks framework accesses the wrong data type.
Convert fatal errors into ValueError for invalid particle ids. Make python code for particle creation more readable.
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This work is needed for the electrostatics/magnetostatics refactoring in 4.2.0. |
20 tasks
reinaual
approved these changes
Mar 22, 2022
| @@ -25,7 +25,12 @@ | |||
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| class Non_bonded_interactionsTests(ut.TestCase): | |||
| system = espressomd.System(box_l=[20.0, 20.0, 20.0]) | |||
| system = espressomd.System(box_l=[30.0, 30.0, 30.0]) | |||
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does this number even matter in the test?
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Yes, with 20 on the x-axis the test fails on 3 MPI ranks because the LJ range of 8.4 is too large. This error message never surfaced before because runtime errors were never checked when setting a interaction. It's only when the integrator runs that it throws, which can be really confusing when the integrator is run indirectly, e.g. via P3M tuning...
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Description of changes:
handle_errors("")with an empty string; now it's called with the method name to help identify which feature threw the exceptionboundaryno longer returns a random integer whenLB_BOUNDARIESis not compiled inLB_draw_boundariesoption without any otherLB_draw_*option no longer throws an exceptionlj-demo.pynow properly rescales the particle coordinates (partial fix for lj-demo.py is broken #4347)