BUG(shells): fix and improve partition() with NNLS #145
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Most importantly, fixes a bug in
partition_nnls()which rendered that function useless.Secondly, optimises
partition_nnls()by using a QR factorisation of the problem before callingnnls()on an equivalent but much smaller problem.Finally, adds a new integral constraint for both
nnlsandlstsqwhich ensures that the sum of the partition recovers the integral of the input function.Fixes: #144
Fixed: A bug in
partition()with the default method.Changed: Both
partition(method="nnls")andpartition(method="lstsq")now have an additional integral constraint so that the sum of the partition recovers the integral of the input function.