siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Resolved inconsistency between spec.inp and fixed filepath #34

Closed bosonie closed 4 years ago

bosonie commented 4 years ago

During tests I realized an inconsistency in the structure of the plugin. aiida.xml aiida.bands MESSAGES and json.time were defined as spec.inp, but they shouldn't be exposed to the choice of the user, in fact siesta produces them with a fixed name. Therefore now they are just class variables DEFAULT I modified the parser accordingly to get the correct names.

Also rearranged the parser to make it more readable and commented one option in some examples that might confuse the users.