Closed rkingsbury closed 6 months ago
All modified and coverable lines are covered by tests :white_check_mark:
Comparison is base (
50b11a6
) 80.30% compared to head (a62ea2c
) 80.17%.
:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
Summary
Solution
: new kwargdefault_diffusion_coeff
which allows the user to specify a value to use when a species diffusion coefficient is missing from the database. By default, the value for NaCl salt (1.61e-9 m2/s) is used. This is important for conductivity and transport number calculations, which perform weighted summations of diffusion coefficients over every species in the solution. Previously, species with missing diffusion coefficients would be excluded from such calculations, possibly resulting in inaccuracies, particularly after callingequilibrate()
, which often generates charged complexes such as NaSO4- or MgCl+.