# -*- coding: utf-8 -*-
from aiida.tools.dbimporters.baseclasses \
import DbImporter, DbSearchResults, CifEntry
__copyright__ = u"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved."
__license__ = "MIT license, see LICENSE.txt file"
__version__ = "0.5.0"
__contributors__ = "Andrius Merkys, Giovanni Pizzi, Martin Uhrin"
[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)