# -*- 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 TCOD database.""" from aiida.tools.dbimporters.plugins.cod import (CodDbImporter, CodSearchResults, CodEntry) [docs]class TcodDbImporter(CodDbImporter): """ Database importer for Theoretical Crystallography Open Database. """ [docs] def __init__(self, **kwargs): super().__init__(**kwargs) self._db_parameters = {'host': 'www.crystallography.net', 'user': 'cod_reader', 'passwd': '', 'db': 'tcod'} self.setup_db(**kwargs) [docs] def query(self, **kwargs): """ Performs a query on the TCOD database using ``keyword = value`` pairs, specified in ``kwargs``. :return: an instance of :py:class:`aiida.tools.dbimporters.plugins.tcod.TcodSearchResults`. """ query_statement = self.query_sql(**kwargs) self._connect_db() results = [] try: self._cursor.execute(query_statement) self._db.commit() for row in self._cursor.fetchall(): results.append({'id': str(row[0]), 'svnrevision': str(row[1])}) finally: self._disconnect_db() return TcodSearchResults(results) [docs]class TcodSearchResults(CodSearchResults): """ Results of the search, performed on TCOD. """ # pylint: disable=abstract-method _base_url = 'http://www.crystallography.net/tcod/' [docs] def __init__(self, results): super().__init__(results) self._return_class = TcodEntry [docs]class TcodEntry(CodEntry): """ Represents an entry from TCOD. """ # pylint: disable=abstract-method _license = 'CC0' [docs] def __init__( self, uri, db_name='Theoretical Crystallography Open Database', db_uri='http://www.crystallography.net/tcod', **kwargs ): """ Creates an instance of :py:class:`aiida.tools.dbimporters.plugins.tcod.TcodEntry`, related to the supplied URI. """ super().__init__(db_name=db_name, db_uri=db_uri, uri=uri, **kwargs)