Source code for aiida.tools.dbimporters.plugins.tcod

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# 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               #
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""" "Implementation of `DbImporter` for the TCOD database."""

from aiida.tools.dbimporters.plugins.cod import CodDbImporter, CodEntry, CodSearchResults


[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.""" _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.""" _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)