# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
""""Implementation of `DbImporter` for the MPOD database."""
from aiida.tools.dbimporters.baseclasses import CifEntry, DbImporter, DbSearchResults
[docs]class MpodDbImporter(DbImporter):
"""
Database importer for Material Properties Open Database.
"""
[docs] def _str_clause(self, key, alias, values):
"""
Returns part of HTTP GET query for querying string fields.
"""
if not isinstance(values, str) and not isinstance(values, int):
raise ValueError(f"incorrect value for keyword '{alias}' -- only strings and integers are accepted")
return f'{key}={values}'
_keywords = {
'phase_name': ['phase_name', _str_clause],
'formula': ['formula', _str_clause],
'element': ['element', None],
'cod_id': ['cod_code', _str_clause],
'authors': ['publ_author', _str_clause]
}
[docs] def __init__(self, **kwargs):
self._query_url = 'http://mpod.cimav.edu.mx/data/search/'
self.setup_db(**kwargs)
[docs] def query_get(self, **kwargs):
"""
Forms a HTTP GET query for querying the MPOD database.
May return more than one query in case an intersection is needed.
:return: a list containing strings for HTTP GET statement.
"""
if 'formula' in kwargs and 'element' in kwargs:
raise ValueError('can not query both formula and elements in MPOD')
elements = []
if 'element' in kwargs:
elements = kwargs.pop('element')
if not isinstance(elements, list):
elements = [elements]
get_parts = []
for key, value in self._keywords.items():
if key in kwargs:
values = kwargs.pop(key)
get_parts.append(value[1](self, value[0], key, values))
if kwargs:
raise NotImplementedError(f"following keyword(s) are not implemented: {', '.join(kwargs.keys())}")
queries = []
for element in elements:
clauses = [self._str_clause('formula', 'element', element)]
queries.append(f"{self._query_url}?{'&'.join(get_parts + clauses)}")
if not queries:
queries.append(f"{self._query_url}?{'&'.join(get_parts)}")
return queries
[docs] def query(self, **kwargs):
"""
Performs a query on the MPOD database using ``keyword = value`` pairs,
specified in ``kwargs``.
:return: an instance of
:py:class:`aiida.tools.dbimporters.plugins.mpod.MpodSearchResults`.
"""
import re
from urllib.request import urlopen
query_statements = self.query_get(**kwargs)
results = None
for query in query_statements:
with urlopen(query) as handle:
response = handle.read()
this_results = re.findall(r'/datafiles/(\d+)\.mpod', response)
if results is None:
results = this_results
else:
results = list(filter(set(results).__contains__, this_results))
return MpodSearchResults([{'id': x} for x in results])
[docs] def setup_db(self, query_url=None, **kwargs): # pylint: disable=arguments-differ
"""
Changes the database connection details.
"""
if query_url:
self._query_url = query_url
if kwargs:
raise NotImplementedError(f"following keyword(s) are not implemented: {', '.join(kwargs.keys())}")
[docs] def get_supported_keywords(self):
"""
Returns the list of all supported query keywords.
:return: list of strings
"""
return self._keywords.keys()
[docs]class MpodSearchResults(DbSearchResults): # pylint: disable=abstract-method
"""
Results of the search, performed on MPOD.
"""
_base_url = 'http://mpod.cimav.edu.mx/datafiles/'
[docs] def __init__(self, results):
super().__init__(results)
self._return_class = MpodEntry
[docs] def __len__(self):
return len(self._results)
[docs] def _get_source_dict(self, result_dict):
"""
Returns a dictionary, which is passed as kwargs to the created
DbEntry instance, describing the source of the entry.
:param result_dict: dictionary, describing an entry in the results.
"""
return {'id': result_dict['id']}
[docs] def _get_url(self, result_dict):
"""
Returns an URL of an entry CIF file.
:param result_dict: dictionary, describing an entry in the results.
"""
return f"{self._base_url + result_dict['id']}.mpod"
[docs]class MpodEntry(CifEntry): # pylint: disable=abstract-method
"""
Represents an entry from MPOD.
"""
[docs] def __init__(self, uri, **kwargs):
"""
Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.mpod.MpodEntry`, related
to the supplied URI.
"""
super().__init__(
db_name='Material Properties Open Database', db_uri='http://mpod.cimav.edu.mx', uri=uri, **kwargs
)
