# -*- 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 MpodDbImporter(DbImporter):
"""
Database importer for Material Properties Open 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 = {'phase_name': ['phase_name', _str_clause],
'formula': ['formula', _str_clause],
'element': ['element', None],
'cod_id': ['cod_code', _str_clause],
'authors': ['publ_author', _str_clause]}
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.keys() and 'element' in kwargs.keys():
raise ValueError("can not query both formula and elements "
"in MPOD")
elements = []
if 'element' in kwargs.keys():
elements = kwargs.pop('element')
if not isinstance(elements, list):
elements = [elements]
get_parts = []
for key in self._keywords.keys():
if key in kwargs.keys():
values = kwargs.pop(key)
get_parts.append(
self._keywords[key][1](self,
self._keywords[key][0],
key,
values))
if kwargs.keys():
raise NotImplementedError("search keyword(s) '"
"', '".join(kwargs.keys()) + "' "
"is(are) not implemented for MPOD")
queries = []
for e in elements:
queries.append(self._query_url + '?' +
"&".join(get_parts +
[self._str_clause('formula', 'element', e)]))
if not queries:
queries.append(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 urllib2
import re
query_statements = self.query_get(**kwargs)
results = None
for query in query_statements:
response = urllib2.urlopen(query).read()
this_results = re.findall("/datafiles/(\d+)\.mpod", response)
if results is None:
results = this_results
else:
results = filter(set(results).__contains__, this_results)
return MpodSearchResults([{"id": x} for x in 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 MpodSearchResults(DbSearchResults):
"""
Results of the search, performed on MPOD.
"""
_base_url = "http://mpod.cimav.edu.mx/datafiles/"
def __init__(self, results):
super(MpodSearchResults, self).__init__(results)
self._return_class = MpodEntry
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'] + ".mpod"
[docs]class MpodEntry(CifEntry):
"""
Represents an entry from MPOD.
"""
def __init__(self, uri, **kwargs):
"""
Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.mpod.MpodEntry`, related
to the supplied URI.
"""
super(MpodEntry, self).__init__(db_name='Material Properties Open Database',
db_uri='http://mpod.cimav.edu.mx',
uri=uri,
**kwargs)