siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Bugs in `SequentialConverger` #82

Closed bosonie closed 3 years ago

bosonie commented 3 years ago

The SequentialConverger runs sequentially "convergence workchains" (child classes of BaseConverger). Problems arise when one of these convergence problems fails. In fact, the the SequentialConverger always try to parse the output converged_target_value of the "convergence workchains" and this does not exist for a failed convergence. Moreover, the SequentialConverger always try to return in output the self.ctx.last_target_value, but this attribute is not defined in case all the convergence steps terminated without reaching convergence.

bosonie commented 3 years ago

Fixed by #83