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Recently had an issue where by mistake an old version of NEP_CPU (only support l_max up to 4) was used with a new model with lmax>4. A check like this would have made it easier to catch the mistake earlier.
The text was updated successfully, but these errors were encountered:
NEP_CPU
should throw an error when an invalid value forl_max
is presented. For example, here infind_q
:NEP_CPU/src/nep.cpp
Line 852 in 8ec05eb
Recently had an issue where by mistake an old version of
NEP_CPU
(only support l_max up to 4) was used with a new model with lmax>4. A check like this would have made it easier to catch the mistake earlier.The text was updated successfully, but these errors were encountered: