# -*- coding: utf-8 -*-
from aiida.tools.dbimporters.baseclasses \
import DbImporter, DbSearchResults, UpfEntry
__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 NnincDbImporter(DbImporter):
"""
Database importer for NNIN/C Pseudopotential Virtual Vault.
"""
def _str_clause(self, key, alias, values):
"""
Returns part of HTTP GET query for querying string fields.
"""
if not isinstance(values, basestring):
raise ValueError("incorrect value for keyword '{}' -- only "
"strings and integers are accepted".format(alias))
return "{}={}".format(key, values)
_keywords = {'xc_approximation': ['frmxcprox', _str_clause],
'xc_type': ['frmxctype', _str_clause],
'pseudopotential_class': ['frmspclass', _str_clause],
'element': ['element', None]}
def __init__(self, **kwargs):
self._query_url = "http://nninc.cnf.cornell.edu/dd_search.php"
self.setup_db(**kwargs)
[docs] def query_get(self, **kwargs):
"""
Forms a HTTP GET query for querying the NNIN/C Pseudopotential
Virtual Vault.
:return: a string with HTTP GET statement.
"""
get_parts = []
for key in self._keywords.keys():
if key in kwargs.keys():
values = kwargs.pop(key)
if self._keywords[key][1] is not None:
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 NNIN/C")
return self._query_url + '?' + "&".join(get_parts)
[docs] def query(self, **kwargs):
"""
Performs a query on the NNIN/C Pseudopotential Virtual Vault using
``keyword = value`` pairs, specified in ``kwargs``.
:return: an instance of
:py:class:`aiida.tools.dbimporters.plugins.nninc.NnincSearchResults`.
"""
import urllib2
import re
query = self.query_get(**kwargs)
response = urllib2.urlopen(query).read()
results = re.findall("psp_files/([^']+)\.UPF", response)
elements = kwargs.get('element', None)
if elements and not isinstance(elements, list):
elements = [elements]
if elements:
results_now = set()
for psp in results:
for element in elements:
if psp.startswith("{}.".format(element)):
results_now = results_now | set([psp])
results = list(results_now)
return NnincSearchResults([{"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 NnincSearchResults(DbSearchResults):
"""
Results of the search, performed on NNIN/C Pseudopotential Virtual
Vault.
"""
_base_url = "http://nninc.cnf.cornell.edu/psp_files/"
def __init__(self, results):
super(NnincSearchResults, self).__init__(results)
self._return_class = NnincEntry
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'] + ".UPF"
[docs]class NnincEntry(UpfEntry):
"""
Represents an entry from NNIN/C Pseudopotential Virtual Vault.
"""
def __init__(self, uri, **kwargs):
"""
Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.nninc.NnincEntry`, related
to the supplied URI.
"""
super(NnincEntry, self).__init__(db_name='NNIN/C Pseudopotential Virtual Vault',
db_uri='http://nninc.cnf.cornell.edu',
uri=uri,
**kwargs)