Use LAPACK's dgesvd via numpy instead of oct2py

eladnoor / component-contribution

Standard reaction Gibbs energy estimation for biochemical reactions

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Use LAPACK's dgesvd via numpy instead of oct2py #12

Closed eladnoor closed 7 years ago

eladnoor commented 9 years ago

Currently, we use Octave (via oct2py) to access the function, rather than the more pure (and easy to install) Numpy. The reason is that Numpy only wrapped the alternative LAPACK function dgesdd, which fails to find the SVD correctly for the large stoichiometric matrix.