# -*- 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 #
###########################################################################
from aiida.tools.dbimporters.baseclasses import (DbImporter, DbSearchResults,
CifEntry)
[docs]class OqmdDbImporter(DbImporter):
"""
Database importer for Open Quantum Materials Database.
"""
def _str_clause(self, key, alias, values):
"""
Returns part of HTTP GET query for querying string fields.
"""
if not isinstance(values, basestring) and not isinstance(values, int):
raise ValueError("incorrect value for keyword '" + alias + \
"' -- only strings and integers are accepted")
return "{}={}".format(key, values)
_keywords = {'element': ['element', None]}
def __init__(self, **kwargs):
self._query_url = "http://oqmd.org"
self.setup_db(**kwargs)
[docs] def query_get(self, **kwargs):
"""
Forms a HTTP GET query for querying the OQMD database.
:return: a strings for HTTP GET statement.
"""
elements = []
if 'element' in kwargs.keys():
elements = kwargs.pop('element')
if not isinstance(elements, list):
elements = [elements]
return "{}/materials/composition/{}".format(self._query_url, "".join(elements))
[docs] def query(self, **kwargs):
"""
Performs a query on the OQMD database using ``keyword = value`` pairs,
specified in ``kwargs``.
:return: an instance of
:py:class:`aiida.tools.dbimporters.plugins.oqmd.OqmdSearchResults`.
"""
import urllib2
import re
query_statement = self.query_get(**kwargs)
response = urllib2.urlopen(query_statement).read()
entries = re.findall("(/materials/entry/\d+)", response)
results = []
for entry in entries:
response = urllib2.urlopen("{}{}".format(self._query_url,
entry)).read()
structures = re.findall("/materials/export/conventional/cif/(\d+)",
response)
for struct in structures:
results.append({"id": struct})
return OqmdSearchResults(results)
[docs] def setup_db(self, query_url=None, **kwargs):
"""
Changes the database connection details.
"""
if query_url:
self._query_url = query_url
if kwargs.keys():
raise NotImplementedError( \
"unknown database connection parameter(s): '" + \
"', '".join(kwargs.keys()) + \
"', available parameters: 'query_url'")
[docs] def get_supported_keywords(self):
"""
Returns the list of all supported query keywords.
:return: list of strings
"""
return self._keywords.keys()
[docs]class OqmdSearchResults(DbSearchResults):
"""
Results of the search, performed on OQMD.
"""
_base_url = "http://oqmd.org/materials/export/conventional/cif/"
def __init__(self, results):
super(OqmdSearchResults, self).__init__(results)
self._return_class = OqmdEntry
def __len__(self):
return len(self._results)
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']}
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 self._base_url + result_dict['id']
[docs]class OqmdEntry(CifEntry):
"""
Represents an entry from OQMD.
"""
def __init__(self, uri, **kwargs):
"""
Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.oqmd.OqmdEntry`, related
to the supplied URI.
"""
super(OqmdEntry, self).__init__(db_name='Open Quantum Materials Database',
db_uri='http://oqmd.org',
uri=uri,
**kwargs)