Unlike the normal case for CallbackError, where the error message is visible
when it is re-raised in Python, errors occuring during reactor network
integration aren't necessarily terminal, so they can't simply be re-raised after
returning to Python. But we still want to display the information they contain,
so we need to extract that information from the Python exception objects in the
what() function that is called by cvodes_rhs.
This makes it easier to set the composition of a phase based on the composition
of another phase with a different set of species. The threshold argument allows
species with negligible concentrations to be skipped.
Deprecate the unused getMoleFractionsByName function that didn't return a
value.
Tcl/Tk changed some operations which previously resulted in undefined behavior
into errors, including one case that occurred when updating the "Mixtures" menu
in MixMaster.
MixMaster now modifies the existing Menu when adding an item, rather than
completely regenerating it, which avoids this problem.
Fixes Issue 235.
For those cases where the number of atoms in a molecule precludes certain
geometries, check to make sure that that the geometry flag is set
appropriately.
In combination with the previous commit, this significantly improves the
convergence behavior of the solver when using multicomponent transport
properties. In many cases, the solver is now able to directly solve the
multicomponent problem directly from the mixture-averaged solution without any
timestepping.
Change the formulation of multicomponent diffusion fluxes to avoid using the
equivalent Fickian diffusion coefficient. That formulation leads to negative
diffusivities for some species at some grid points, which generate numerical
instabilities while timestepping. This formulation produces a more dense
Jacobian, but with a much better eigenvalue spectrum.
These two examples show how to run sequences of diffusion flames while varying
certain parameters (pressure or strain rate). They make use of scaling rules to
provide improved initial guesses for the continuation runs, increasing
computational efficiency.
Resolves Issue 229.
Adds warnings that check if the solution of a counterflow diffusion flame is
reasonable (not extinct, and not too close to the boundaries of the domain).
Resolves Issue 231.
Failures in 'integrate' and 'advance' now include the error text provided by
CVodes directly, rather than just the numerical error code. This is especially
helpful in cases where the direct output from CVodes to stderr is lost
(e.g. when running from the Matlab GUI).
This makes it possible to use species and reactions from external CTI files,
rather than only external XML files, since the datasrc extension assumed in the
cti->xml conversion is .xml.
Comments are also added to note places where the function
signatures embedded by Cython produce warnings in Sphinx.
These warnings should be ignored until Sphinx supports this.
3to2 cannot be called as an executable on Windows, but it can be called
as a script. Assume that the 3to2 script is installed in
PYTHONROOT\Scripts, which is the default for installation by pip.
