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@YAY-C YAY-C commented Jan 26, 2026

  • add verbose kwarg to spahm call functions
  • pass verbose argument to check_nelec() function (for warning only)

@YAY-C YAY-C self-assigned this Jan 26, 2026
@YAY-C YAY-C added enhancement New feature or request in progress labels Jan 26, 2026
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YAY-C commented Jan 26, 2026

discussion from #139 :
Ksenia:

the second commit belongs to a different PR i think...

but importantly, it changes the behavior, because the check_nelec() function also raises an error if there is too many electrons to fit into existing basis. we added it after fixing the minao-without-ecp bug for Iodine, and it should catch similar bugs for other bases. so the options are:

  1. rename the argument to ignore_too_many_electrons/allow_too_many_electrons or something (so it looks dangerous) but i think it's still dangerous
  2. pass this verbose argument to check_nelec() so the error is raised but the warning is suppressed
  3. option 2) but rename it to suppress_full_shell_warning or something (i think verbose is too vague)

Liam:

I'm partial to a modified option 3 ("suppress_warnings", in case other warnings get added in the future)

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YAY-C commented Jan 26, 2026

@briling

why do you have full-shell molecules anyway?

Working with L11 database for the COSMO cookbook-recipe (as a quick example of KRR using e-spahm).

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