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  • #158

Closed
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Opened Feb 14, 2018 by Gregor Michalicek@michaMaintainer

Wishlist for future XML input file formats

Wishes for future XML input file formats are to be collected here:

  1. The order of the XML elements within an atom species section should be irrelevant. At the moment it is not. The problem here is that in the XML Schema file the elements are within an xsd:sequence section, but it is not possible to change this into an xsd:all section because several elements are allowed to appear multiple times, which is only possible in an xsd:all section in XML Schema 1.1. We are using libxml2 which only provides XML Schema 1.0 at the moment. It seems to be unlikely that this will change in the foreseeable future. The options to achieve the irrelevance of the element order are either to switch to another XML library like Xerces or to encapsulate those elements that are allowed to appear multiple times within another hierarchy level, i.e., an xsd:complexType. The latter choice would break compatibility with older XML input files. But this is manageable since we now have a version number in the inp.xml file.
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Reference: fleur/fleur#158