def test_xml_create_tag_tag_order_all_single(load_inpxml):
from masci_tools.util.xml.common_functions import eval_xpath
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
xmltree, schema_dict = load_inpxml(TEST_INPXML_PATH)
root = xmltree.getroot()
tags = [
'cutoffs', 'scfLoop', 'coreElectrons', 'xcFunctional', 'magnetism',
'soc', 'prodBasis', 'expertModes', 'geometryOptimization', 'ldaU'
]
node = eval_xpath(root, '/fleurInput/calculationSetup')
assert [child.tag for child in node.iterchildren()] == tags
order = [
'cutoffs', 'scfLoop', 'coreElectrons', 'xcFunctional', 'magnetism',
'test_tag', 'soc', 'prodBasis', 'expertModes', 'geometryOptimization',
'ldaU'
]
xmltree = xml_create_tag(xmltree,
'/fleurInput/calculationSetup',
'test_tag',
tag_order=order)
node = eval_xpath(root, '/fleurInput/calculationSetup')
assert [child.tag for child in node.iterchildren()] == order
def test_xml_create_tag_element_append(load_inpxml):
from masci_tools.util.xml.common_functions import eval_xpath
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
from lxml import etree
new_element = etree.Element('test_tag')
new_element.attrib['test_attrib'] = 'test'
xmltree, schema_dict = load_inpxml(TEST_INPXML_PATH)
root = xmltree.getroot()
tags = [
'cutoffs', 'scfLoop', 'coreElectrons', 'xcFunctional', 'magnetism',
'soc', 'prodBasis', 'expertModes', 'geometryOptimization', 'ldaU'
]
node = eval_xpath(root, '/fleurInput/calculationSetup')
assert [child.tag for child in node.iterchildren()] == tags
xmltree = xml_create_tag(xmltree, '/fleurInput/calculationSetup',
new_element)
node = eval_xpath(root, '/fleurInput/calculationSetup')
tags.append('test_tag')
assert [child.tag for child in node.iterchildren()] == tags
assert [child.attrib.items()
for child in node.iterchildren()][-1] == [('test_attrib', 'test')]
def test_xml_create_tag_misaligned_order(load_inpxml):
"""
Test automatic correction of order
"""
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
from masci_tools.util.xml.common_functions import eval_xpath
xmltree, schema_dict = load_inpxml(TEST_INPXML_PATH)
root = xmltree.getroot()
xml_create_tag(xmltree, '/fleurInput/atomSpecies/species',
'ldaU') #This creates an invalid order
xml_create_tag(xmltree, '/fleurInput/atomSpecies/species', 'lo')
order = [
'mtSphere', 'atomicCutoffs', 'electronConfig', 'energyParameters',
'ldaU', 'lo'
]
with pytest.raises(
ValueError,
match=r'Existing order does not correspond to tag_order list'):
xml_create_tag(xmltree,
'/fleurInput/atomSpecies/species',
'ldaU',
tag_order=order,
correct_order=False)
with pytest.warns(
UserWarning,
match=
r'Existing order does not correspond to tag_order list. Correcting it'
):
xml_create_tag(xmltree,
'/fleurInput/atomSpecies/species',
'ldaU',
tag_order=order)
tags = [[
'mtSphere', 'atomicCutoffs', 'electronConfig', 'energyParameters',
'ldaU', 'ldaU', 'lo', 'lo', 'lo'
],
[
'mtSphere', 'atomicCutoffs', 'electronConfig',
'energyParameters', 'ldaU', 'ldaU', 'lo', 'lo'
]]
nodes = eval_xpath(root, '/fleurInput/atomSpecies/species')
assert [[child.tag for child in node.iterchildren()]
for node in nodes] == tags
def test_xml_create_tag_errors(load_inpxml):
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
xmltree, schema_dict = load_inpxml(TEST_INPXML_PATH)
with pytest.raises(
ValueError,
match=
r"Could not create tag 'test_tag' because atleast one subtag is missing."
):
xml_create_tag(xmltree, '/fleurInput/calculationSetup/not_existent',
'test_tag')
order = [
'mtSphere', 'atomicCutoffs', 'electronConfig', 'energyParameters', 'lo'
]
with pytest.raises(
ValueError,
match=r"The tag 'test_tag' was not found in the order list"):
xml_create_tag(xmltree,
'/fleurInput/atomSpecies/species',
'test_tag',
tag_order=order)
order = ['atomicCutoffs', 'electronConfig', 'energyParameters', 'lo']
with pytest.raises(
ValueError,
match=
r"Did not find existing elements in the tag_order list: {'mtSphere'}"
):
xml_create_tag(xmltree,
'/fleurInput/atomSpecies/species',
'lo',
tag_order=order)
def test_xml_create_tag_tag_order_multiple_occurrences_list(load_inpxml):
from masci_tools.util.xml.common_functions import eval_xpath
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
xmltree, schema_dict = load_inpxml(TEST_INPXML_PATH)
root = xmltree.getroot()
tags = [[
'mtSphere',
'atomicCutoffs',
'electronConfig',
'energyParameters',
'lo',
'lo',
], [
'mtSphere', 'atomicCutoffs', 'electronConfig', 'energyParameters', 'lo'
]]
nodes = eval_xpath(root, '/fleurInput/atomSpecies/species')
assert [[child.tag for child in node.iterchildren()]
for node in nodes] == tags
order = [
'test_tag', 'mtSphere', 'atomicCutoffs', 'electronConfig',
'energyParameters', 'lo'
]
xmltree = xml_create_tag(xmltree,
'/fleurInput/atomSpecies/species',
'test_tag',
tag_order=order,
occurrences=[-1])
tags = [[
'mtSphere',
'atomicCutoffs',
'electronConfig',
'energyParameters',
'lo',
'lo',
],
[
'test_tag', 'mtSphere', 'atomicCutoffs', 'electronConfig',
'energyParameters', 'lo'
]]
nodes = eval_xpath(root, '/fleurInput/atomSpecies/species')
assert [[child.tag for child in node.iterchildren()]
for node in nodes] == tags
def xml_create_tag_schema_dict(xmltree,
schema_dict,
xpath,
base_xpath,
element,
create_parents=False,
occurrences=None):
"""
This method evaluates an xpath expression and creates a tag in a xmltree under the
returned nodes.
If there are no nodes evaluated the subtags can be created with `create_parents=True`
The tag is always inserted in the correct place if a order is enforced by the schema
:param xmltree: an xmltree that represents inp.xml
:param schema_dict: InputSchemaDict containing all information about the structure of the input
:param xpath: a path where to place a new tag
:param base_xpath: path where to place a new tag without complex syntax ([] conditions and so on)
:param element: a tag name or etree Element to be created
:param create_parents: bool optional (default False), if True and the given xpath has no results the
the parent tags are created recursively
:param occurrences: int or list of int. Which occurence of the parent nodes to create a tag.
By default all nodes are used.
:raises ValueError: If the nodes are missing and `create_parents=False`
:returns: xmltree with created tags
"""
from masci_tools.util.xml.xml_setters_basic import xml_create_tag
from masci_tools.util.xml.common_functions import check_complex_xpath, split_off_tag
check_complex_xpath(xmltree, base_xpath, xpath)
tag_info = schema_dict['tag_info'][base_xpath]
if not etree.iselement(element):
#Get original case of the tag
element_name = (tag_info['simple']
| tag_info['complex']).original_case[element]
try:
element = etree.Element(element_name)
except ValueError as exc:
raise ValueError(
f"Failed to construct etree Element from '{element_name}'"
) from exc
else:
element_name = element.tag
if len(tag_info['order']) == 0:
tag_order = None
else:
tag_order = tag_info['order']
several_tags = element_name in tag_info['several']
parent_nodes = eval_xpath(xmltree, xpath, list_return=True)
if len(parent_nodes) == 0:
if create_parents:
parent_xpath, parent_name = split_off_tag(base_xpath)
complex_parent_xpath, _ = split_off_tag(xpath)
xmltree = xml_create_tag_schema_dict(xmltree,
schema_dict,
complex_parent_xpath,
parent_xpath,
parent_name,
create_parents=create_parents)
else:
raise ValueError(
f"Could not create tag '{element_name}' because atleast one subtag is missing. "
'Use create=True to create the subtags')
return xml_create_tag(xmltree,
xpath,
element,
tag_order=tag_order,
occurrences=occurrences,
several=several_tags)
