###########################################################################
# 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 NNIN/C database."""
from aiida.tools.dbimporters.baseclasses import DbImporter, DbSearchResults, UpfEntry
[docs]
class NnincDbImporter(DbImporter):
"""Database importer for NNIN/C Pseudopotential Virtual Vault."""
[docs]
def _str_clause(self, key, alias, values):
"""Returns part of HTTP GET query for querying string fields."""
if not isinstance(values, str):
raise ValueError(f"incorrect value for keyword '{alias}' -- only strings and integers are accepted")
return f'{key}={values}'
_keywords = {
'xc_approximation': ['frmxcprox', _str_clause],
'xc_type': ['frmxctype', _str_clause],
'pseudopotential_class': ['frmspclass', _str_clause],
'element': ['element', None],
}
[docs]
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, value in self._keywords.items():
if key in kwargs:
values = kwargs.pop(key)
if value[1] is not None:
get_parts.append(value[1](self, value[0], key, values))
if kwargs:
raise NotImplementedError(f"following keyword(s) are not implemented: {', '.join(kwargs.keys())}")
return f"{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 re
from urllib.request import urlopen
query = self.query_get(**kwargs)
with urlopen(query) as handle:
response = handle.read()
results = re.findall(r'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(f'{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/'
[docs]
def __init__(self, results):
super().__init__(results)
self._return_class = NnincEntry
[docs]
def __len__(self):
return len(self._results)
[docs]
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']}
[docs]
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 f"{self._base_url + result_dict['id']}.UPF"
[docs]
class NnincEntry(UpfEntry):
"""Represents an entry from NNIN/C Pseudopotential Virtual Vault."""
[docs]
def __init__(self, uri, **kwargs):
"""Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.nninc.NnincEntry`, related
to the supplied URI.
"""
super().__init__(
db_name='NNIN/C Pseudopotential Virtual Vault', db_uri='http://nninc.cnf.cornell.edu', uri=uri, **kwargs
)
