aiidateam / qe-tools

A set of useful tools for Quantum ESPRESSO
MIT License
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AttributeError when calling get_structuredata #7

Closed lekah closed 6 years ago

lekah commented 6 years ago

I get an AttributeError when calling get_structuredata (asking for an AiiDA instance).

/home/kahle/git/qe-tools/qe_tools/parsers/qeinputparser.py in get_structuredata(self) 256 # instance and set the cell 257 structuredata = StructureData() --> 258 structuredata._set_attr('cell', structure_dict['cell'].tolist()) 259 260 ################# KINDS ##########################

AttributeError: 'list' object has no attribute 'tolist'

Reason for this error was that we changed the return value of get_structure_from_qeinput from a numpy array to a list. This can be trivially fixed.