aiida.backends.general package¶
Subpackages¶
Submodules¶
Manage AiiDA queries.
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class
aiida.backends.general.abstractqueries.
AbstractQueryManager
(backend)[source]¶ Bases:
abc.ABC
Manage AiiDA queries.
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__abstractmethods__
= frozenset({})¶
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__dict__
= mappingproxy({'__module__': 'aiida.backends.general.abstractqueries', '__doc__': 'Manage AiiDA queries.', '__init__': <function AbstractQueryManager.__init__>, 'get_duplicate_uuids': <function AbstractQueryManager.get_duplicate_uuids>, 'apply_new_uuid_mapping': <function AbstractQueryManager.apply_new_uuid_mapping>, 'get_creation_statistics': <staticmethod object>, '_extract_formula': <staticmethod object>, 'get_bands_and_parents_structure': <function AbstractQueryManager.get_bands_and_parents_structure>, 'get_all_parents': <staticmethod object>, '__dict__': <attribute '__dict__' of 'AbstractQueryManager' objects>, '__weakref__': <attribute '__weakref__' of 'AbstractQueryManager' objects>, '__abstractmethods__': frozenset(), '_abc_impl': <_abc_data object>})¶
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__init__
(backend)[source]¶ - Parameters
backend (
aiida.orm.implementation.sql.SqlBackend
) – The AiiDA backend
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__module__
= 'aiida.backends.general.abstractqueries'¶
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__weakref__
¶ list of weak references to the object (if defined)
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_abc_impl
= <_abc_data object>¶
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static
_extract_formula
(akinds, asites, args)[source]¶ Extract formula from the structure object.
- Parameters
akinds – list of kinds, e.g. [{‘mass’: 55.845, ‘name’: ‘Fe’, ‘symbols’: [‘Fe’], ‘weights’: [1.0]}, {‘mass’: 15.9994, ‘name’: ‘O’, ‘symbols’: [‘O’], ‘weights’: [1.0]}]
asites – list of structure sites e.g. [{‘position’: [0.0, 0.0, 0.0], ‘kind_name’: ‘Fe’}, {‘position’: [2.0, 2.0, 2.0], ‘kind_name’: ‘O’}]
args (dict) – a namespace with parsed command line parameters, here only ‘element’ and ‘element_only’ are used
- Returns
a string with formula if the formula is found
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static
get_all_parents
(node_pks, return_values=('id', ))[source]¶ Get all the parents of given nodes
- Parameters
node_pks – one node pk or an iterable of node pks
- Returns
a list of aiida objects with all the parents of the nodes
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get_bands_and_parents_structure
(args)[source]¶ Search for bands and return bands and the closest structure that is a parent of the instance. This is the backend independent way, can be overriden for performance reason
- Returns
- A list of sublists, each latter containing (in order):
pk as string, formula as string, creation date, bandsdata-label
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static
get_creation_statistics
(user_pk=None)[source]¶ Return a dictionary with the statistics of node creation, summarized by day.
- Note
Days when no nodes were created are not present in the returned ctime_by_day dictionary.
- Parameters
user_pk – If None (default), return statistics for all users. If user pk is specified, return only the statistics for the given user.
- Returns
a dictionary as follows:
{ "total": TOTAL_NUM_OF_NODES, "types": {TYPESTRING1: count, TYPESTRING2: count, ...}, "ctime_by_day": {'YYYY-MMM-DD': count, ...}
where in ctime_by_day the key is a string in the format ‘YYYY-MM-DD’ and the value is an integer with the number of nodes created that day.
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