PwParser: Add support for QE v7.0

Add the XML schema for Quantum ESPRESSO v7.0, along with a corresponding test for the parsing. Because the `.xsd` filename in the XML output of QE v7.0 is incorrect, a check is also added in the `get_schema_filename` function to see if the user was running QE v7.0. In that case, the correct filename is returned. We also use `pytest.mark.parametrize` to condense all the XML schema tests into one.
aiidateam · Jan 27, 2022 · 568015c · 568015c
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commit 568015c
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diff --git a/aiida_quantumespresso/parsers/parse_xml/schemas/qes_211101.xsd b/aiida_quantumespresso/parsers/parse_xml/schemas/qes_211101.xsd
diff --git a/aiida_quantumespresso/parsers/parse_xml/versions.py b/aiida_quantumespresso/parsers/parse_xml/versions.py
@@ -70,6 +70,13 @@ def get_schema_filename(xml):
  if element_root is None:
  return None
 
+ # Patch for QE v7.0: The scheme file name was not updated in the `xsi.schemaLocation` element
+ try:
+ if element_root.find('general_info').find('creator').get('VERSION') == '7.0':
+ return 'qes_211101.xsd'
+ except AttributeError:
+ pass
+
  element_schema_location = element_root.get(xml_schema_location_key)
  # e.g. "http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes-1.0.xsd"