Raise on too few frequencies in frequency_dof - #87
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frequency_dof kept the top dof modes via negative indexing, which wrapped and silently duplicated modes when given fewer than dof frequencies. Raise TSValueError on underflow and simplify to a slice. check_frequency_length now validates the raw input count (it was checking the always-dof-length output, so it was always True). Closes #86
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## main #87 +/- ##
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- Coverage 96.92% 96.91% -0.01%
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Files 28 28
Lines 1689 1685 -4
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- Hits 1637 1633 -4
Misses 52 52
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frequency_dofkept the topdoffrequencies viafrequency[N-1-i]; whenlen(frequency) < dofthe index wrapped and silently duplicated modes into the thermochemistry. It now raisesTSValueErroron underflow (and is simplified to a slice).check_frequency_lengthwas called on the output offrequency_dof(always lengthdof), so it always returnedTrue; it now validates the raw input count.Adds unit tests for keep-highest / identity / underflow-raises / input-count.
Closes #86