chemreac.util.testing

Utility module for unit testing of chemreac library.

chemreac.util.testing.check_rd_integration_run(cb, forgiveness=10, **kwargs)

Tests whether numerical solution is within error-bounds of reference solution. User provided callback “cb” needs to return a tuple of (yout, linCref, rd, info).

chemreac.util.testing.spat_ave_rmsd_vs_time(Cout, Cref)

Spatially averaged root mean square deviation versus time