siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Little revamping of siesta parser, fixes also a corner case bug. #45

Closed bosonie closed 4 years ago

bosonie commented 4 years ago

The siesta parser has been simplified in order to make it more readable and facilitate future improvements in the error management. Also a small bug has been corrected. In the previous parser version, the presence of the bands_file was checked before the MESSAGES file analysis. Therefore in the situation of not scf convergence, the process was excepted because of missing bands_file. However this is not desired, we want the parser to check first if there is convergence. If the calculation is converged, then we check if the bands_file is present.