fix: suppress metatomic FPE, disable uncertainty default, align dimer cols#323
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HaoZeke merged 1 commit intoTheochemUI:mainfrom Mar 2, 2026
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… columns Wrap MetatomicPotential constructor and force() with FPEHandler to prevent SIGFPE from benign NaN/Inf in libtorch internals (SiLU/sleef, autograd). Change uncertainty_threshold default from 0.1 to -1 (disabled) in C++ and Python so models without uncertainty outputs skip the noisy try/catch. Fix IDimerRot force placeholder width (10 to 18 dashes), angle precision (6.2f to 6.3f), and add missing Align column to the Dimer header.
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fix: suppress metatomic FPE, disable uncertainty default, align dimer cols
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MetatomicPotentialconstructor andforce(), preventing SIGFPE from benign NaN/Inf in SiLU/autograd internals (follows existingFPEHandlerpattern from ASE_ORCA, ASE_NWCHEM, AtomicGPDimer)uncertainty_thresholddefault from0.1to-1(disabled) in C++ (Parameters.cpp) and Python (schema.py), making uncertainty checking opt-in for models that actually provide it[IDimerRot]force column placeholder width (10 to 18 dashes) and angle precision ({:6.2f}to{:6.3f}) for alignment parity with[Dimer]{:5s}"Align" column to[Dimer]header inMinModeSaddleSearch.cpp