Add sanity check for number of primitives#176
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susilehtola wants to merge 2 commits intowavefunction91:masterfrom
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Add sanity check for number of primitives#176susilehtola wants to merge 2 commits intowavefunction91:masterfrom
susilehtola wants to merge 2 commits intowavefunction91:masterfrom
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wavefunction91
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Feb 6, 2026
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Good call. Minor comment
include/gauxc/shell.hpp
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| nprim_( nprim.get() ), l_( l.get() ), pure_( pure.get() ) { | ||
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| if(nprim_ > detail::shell_nprim_max) | ||
| throw std::out_of_range("Shell has too many primitives!\n"); |
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Might be good to add the actual values (max val + actual val) here to aid users in finding the problem
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There's no check in GauXC on the maximum allowed number of primitives. I think any faulty code might error out even earlier due to overflows in the passed-in arrays, but this check will at least crash the code after the memory violation has occurred instead of producing faulty results.