aiida.tools.dbimporters.plugins package¶
Submodules¶
-
class
aiida.tools.dbimporters.plugins.cod.
CodDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for Crystallography Open Database.
-
__module__
= 'aiida.tools.dbimporters.plugins.cod'¶
-
_composition_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying elements in formula fields.
-
_double_clause
(key, alias, values, precision)[source]¶ Returns SQL query predicate for querying double-valued fields.
-
_formula_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying formula fields.
-
_keywords
= {'a': ['a', <function CodDbImporter._length_clause>], 'alpha': ['alpha', <function CodDbImporter._angle_clause>], 'authors': ['authors', <function CodDbImporter._str_fuzzy_clause>], 'b': ['b', <function CodDbImporter._length_clause>], 'beta': ['beta', <function CodDbImporter._angle_clause>], 'c': ['c', <function CodDbImporter._length_clause>], 'chemical_name': ['chemname', <function CodDbImporter._str_fuzzy_clause>], 'determination_method': ['method', <function CodDbImporter._str_exact_or_none_clause>], 'diffraction_pressure': ['diffrpressure', <function CodDbImporter._pressure_clause>], 'diffraction_temp': ['diffrtemp', <function CodDbImporter._temperature_clause>], 'doi': ['doi', <function CodDbImporter._str_exact_clause>], 'element': ['element', <function CodDbImporter._composition_clause>], 'first_page': ['firstpage', <function CodDbImporter._str_exact_clause>], 'formula': ['formula', <function CodDbImporter._formula_clause>], 'gamma': ['gamma', <function CodDbImporter._angle_clause>], 'id': ['file', <function CodDbImporter._int_clause>], 'journal': ['journal', <function CodDbImporter._str_fuzzy_clause>], 'journal_issue': ['issue', <function CodDbImporter._str_exact_clause>], 'journal_volume': ['volume', <function CodDbImporter._int_clause>], 'last_page': ['lastpage', <function CodDbImporter._str_exact_clause>], 'measurement_pressure': ['cellpressure', <function CodDbImporter._pressure_clause>], 'measurement_temp': ['celltemp', <function CodDbImporter._temperature_clause>], 'mineral_name': ['mineral', <function CodDbImporter._str_fuzzy_clause>], 'number_of_elements': ['nel', <function CodDbImporter._int_clause>], 'spacegroup': ['sg', <function CodDbImporter._str_exact_clause>], 'spacegroup_hall': ['sgHall', <function CodDbImporter._str_exact_clause>], 'title': ['title', <function CodDbImporter._str_fuzzy_clause>], 'volume': ['vol', <function CodDbImporter._volume_clause>], 'year': ['year', <function CodDbImporter._int_clause>], 'z': ['Z', <function CodDbImporter._int_clause>]}¶
-
_length_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying lattice vector lengths.
-
_str_exact_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying string fields.
-
_str_exact_or_none_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying string fields, allowing to use Python’s “None” in addition.
-
_str_fuzzy_clause
(key, alias, values)[source]¶ Returns SQL query predicate for fuzzy querying of string fields.
-
_temperature_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying temperature.
-
_volume_clause
(key, alias, values)[source]¶ Returns SQL query predicate for querying unit cell volume.
-
angle_precision
= 0.001¶
-
get_supported_keywords
()[source]¶ Returns the list of all supported query keywords.
- Returns
list of strings
-
length_precision
= 0.001¶
-
pressure_precision
= 1¶
-
query
(**kwargs)[source]¶ Performs a query on the COD database using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.cod.CodSearchResults
.
-
query_sql
(**kwargs)[source]¶ Forms a SQL query for querying the COD database using
keyword = value
pairs, specified inkwargs
.- Returns
string containing a SQL statement.
-
temperature_precision
= 0.001¶
-
volume_precision
= 0.001¶
-
-
class
aiida.tools.dbimporters.plugins.cod.
CodEntry
(uri, db_name='Crystallography Open Database', db_uri='http://www.crystallography.net/cod', **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
Represents an entry from COD.
-
__init__
(uri, db_name='Crystallography Open Database', db_uri='http://www.crystallography.net/cod', **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.cod.CodEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.cod'¶
-
_license
= 'CC0'¶
-
-
class
aiida.tools.dbimporters.plugins.cod.
CodSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
Results of the search, performed on COD.
-
__module__
= 'aiida.tools.dbimporters.plugins.cod'¶
-
_base_url
= 'http://www.crystallography.net/cod/'¶
-
-
exception
aiida.tools.dbimporters.plugins.icsd.
CifFileErrorExp
[source]¶ Bases:
aiida.tools.dbimporters.plugins.icsd.IcsdImporterExp
Raised when the author loop is missing in a CIF file.
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
-
class
aiida.tools.dbimporters.plugins.icsd.
IcsdDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Importer for the Inorganic Crystal Structure Database, short ICSD, provided by FIZ Karlsruhe. It allows to run queries and analyse all the results. See the DbImporter documentation and tutorial page for more information.
- Parameters
server –
Server URL, the web page of the database. It is required in order to have access to the full database. I t should contain both the protocol and the domain name and end with a slash, as in:
server = "http://ICSDSERVER.com/"
urladd – part of URL which is added between query and and the server URL (default:
index.php?
). only needed for web page queryquerydb – boolean, decides whether the mysql database is queried (default: True). If False, the query results are obtained through the web page query, which is restricted to a maximum of 1000 results per query.
dl_db – icsd comes with a full (default:
icsd
) and a demo database (icsdd
). This parameter allows the user to switch to the demo database for testing purposes, if the access rights to the full database are not granted.host –
MySQL database host. If the MySQL database is hosted on a different machine, use “127.0.0.1” as host, and open a SSH tunnel to the host using:
ssh -L 3306:localhost:3306 username@hostname.com
or (if e.g. you get an URLError with Errno 111 (Connection refused) upon querying):
ssh -L 3306:localhost:3306 -L 8010:localhost:80 username@hostname.com
user – mysql database username (default: dba)
passwd – mysql database password (default: sql)
db – name of the database (default: icsd)
port – Port to access the mysql database (default: 3306)
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
_composition_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying elements in formula fields.
-
_crystal_system_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying crystal_system.
-
_double_clause
(key, alias, values, precision)[source]¶ Return SQL query predicate for querying double-valued fields.
-
_formula_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying formula fields.
-
_int_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying integer fields :param key: Database keyword :param alias: Query parameter name :param values: Corresponding values from query :return: SQL query predicate
-
_length_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying lattice vector lengths.
-
_parse_all
(v)[source]¶ Convert numbers, strings, lists into strings. :param k: query parameter :param v: corresponding values :return retval: string
-
_parse_mineral
(v)[source]¶ Convert mineral_name and chemical_name into right format. :param k: query parameter :param v: corresponding values :return retval: string
-
_parse_number
(v)[source]¶ Convert int into string. :param k: query parameter :param v: corresponding values :return retval: string
-
_parse_system
(v)[source]¶ Return crystal system in the right format. :param k: query parameter :param v: corresponding values :return retval: string
-
_parse_volume
(v)[source]¶ Convert volume, cell parameter and angle queries into right format. :param k: query parameter :param v: corresponding values :return retval: string
-
_query_sql_db
(**kwargs)[source]¶ Perform a query on Icsd mysql database using
keyword = value
pairs, specified inkwargs
. Returns an instance of IcsdSearchResults. :param kwargs: A list ofkeyword = [values]
pairs :return: IcsdSearchResults
-
_queryweb
(**kwargs)[source]¶ Perform a query on the Icsd web database using
keyword = value
pairs, specified inkwargs
. Returns an instance of IcsdSearchResults. :note: Web search has a maximum result number fixed at 1000. :param kwargs: A list ofkeyword = [values]
pairs :return: IcsdSearchResults
-
_str_exact_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying string fields.
-
_str_fuzzy_clause
(key, alias, values)[source]¶ Return SQL query predicate for fuzzy querying of string fields.
-
_temperature_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying temperature.
-
_volume_clause
(key, alias, values)[source]¶ Return SQL query predicate for querying unit cell volume.
-
angle_precision
= 0.001¶
-
density_precision
= 0.001¶
-
keywords
= {'a': ('volume', <function IcsdDbImporter._parse_volume>), 'alpha': ('volume', <function IcsdDbImporter._parse_volume>), 'authors': ('authors', <function IcsdDbImporter._parse_all>), 'b': ('volume', <function IcsdDbImporter._parse_volume>), 'beta': ('volume', <function IcsdDbImporter._parse_volume>), 'c': ('volume', <function IcsdDbImporter._parse_volume>), 'chemical_name': ('mineral', <function IcsdDbImporter._parse_mineral>), 'crystal_system': ('system', <function IcsdDbImporter._parse_system>), 'element': ('elements', <function IcsdDbImporter._parse_all>), 'formula': ('formula', <function IcsdDbImporter._parse_all>), 'gamma': ('volume', <function IcsdDbImporter._parse_volume>), 'id': ('authors', <function IcsdDbImporter._parse_all>), 'journal': ('journal', <function IcsdDbImporter._parse_all>), 'mineral_name': ('mineral', <function IcsdDbImporter._parse_mineral>), 'number_of_elements': ('elementc', <function IcsdDbImporter._parse_all>), 'spacegroup': ('spaceg', <function IcsdDbImporter._parse_all>), 'title': ('title', <function IcsdDbImporter._parse_all>), 'volume': ('volume', <function IcsdDbImporter._parse_volume>), 'year': ('year', <function IcsdDbImporter._parse_all>)}¶
-
keywords_db
= {'a': ['A_LEN', <function IcsdDbImporter._length_clause>], 'alpha': ['ALPHA', <function IcsdDbImporter._angle_clause>], 'authors': ['AUTHORS_TEXT', <function IcsdDbImporter._str_fuzzy_clause>], 'b': ['B_LEN', <function IcsdDbImporter._length_clause>], 'beta': ['BETA', <function IcsdDbImporter._angle_clause>], 'c': ['C_LEN', <function IcsdDbImporter._length_clause>], 'chemical_name': ['CHEM_NAME', <function IcsdDbImporter._str_fuzzy_clause>], 'crystal_system': ['CRYST_SYS_CODE', <function IcsdDbImporter._crystal_system_clause>], 'density': ['DENSITY_CALC', <function IcsdDbImporter._density_clause>], 'element': ['SUM_FORM;', <function IcsdDbImporter._composition_clause>], 'formula': ['SUM_FORM', <function IcsdDbImporter._formula_clause>], 'gamma': ['GAMMA', <function IcsdDbImporter._angle_clause>], 'id': ['COLL_CODE', <function IcsdDbImporter._int_clause>], 'journal': ['journal', <function IcsdDbImporter._str_fuzzy_clause>], 'measurement_temp': ['TEMPERATURE', <function IcsdDbImporter._temperature_clause>], 'molar_mass': ['MOL_MASS', <function IcsdDbImporter._density_clause>], 'number_of_elements': ['EL_COUNT', <function IcsdDbImporter._int_clause>], 'pdf_num': ['PDF_NUM', <function IcsdDbImporter._str_exact_clause>], 'spacegroup': ['SGR', <function IcsdDbImporter._str_exact_clause>], 'title': ['AU_TITLE', <function IcsdDbImporter._str_fuzzy_clause>], 'volume': ['C_VOL', <function IcsdDbImporter._volume_clause>], 'wyckoff': ['WYCK', <function IcsdDbImporter._str_exact_clause>], 'year': ['MPY', <function IcsdDbImporter._int_clause>], 'z': ['Z', <function IcsdDbImporter._int_clause>]}¶
-
length_precision
= 0.001¶
-
pressure_precision
= 1¶
-
query
(**kwargs)[source]¶ Depending on the db_parameters, the mysql database or the web page are queried. Valid parameters are found using IcsdDbImporter.get_supported_keywords().
- Parameters
kwargs – A list of ‘’keyword = [values]’’ pairs.
-
setup_db
(**kwargs)[source]¶ Change the database connection details. At least the host server has to be defined.
- Parameters
kwargs – db_parameters for the mysql database connection (host, user, passwd, db, port)
-
temperature_precision
= 0.001¶
-
volume_precision
= 0.001¶
-
class
aiida.tools.dbimporters.plugins.icsd.
IcsdEntry
(uri, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
Represent an entry from Icsd.
- Note
Before July 2nd 2015, source[‘id’] contained icsd.IDNUM (internal icsd id number) and source[‘extras’][‘cif_nr’] the cif number (icsd.COLL_CODE).
After July 2nd 2015, source[‘id’] has been replaced by the cif number and source[‘extras’][‘idnum’] is icsd.IDNUM .
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
_license
= 'ICSD'¶
-
property
contents
¶ Returns raw contents of a file as string. This overrides the DbEntry implementation because the ICSD php backend returns the contents of the CIF in ISO-8859-1 encoding. However, the PyCifRW library (and most other sensible applications), expects UTF-8. Therefore, we decode the original CIF data to unicode and encode it in the UTF-8 format
-
exception
aiida.tools.dbimporters.plugins.icsd.
IcsdImporterExp
[source]¶ Bases:
Exception
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
__weakref__
¶ list of weak references to the object (if defined)
-
-
class
aiida.tools.dbimporters.plugins.icsd.
IcsdSearchResults
(query, db_parameters)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
Result manager for the query performed on ICSD.
- Parameters
query – mysql query or webpage query
db_parameters – database parameter setup during the initialisation of the IcsdDbImporter.
-
__init__
(query, db_parameters)[source]¶ Initialize self. See help(type(self)) for accurate signature.
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
cif_url
= '/index.php?format=cif&action=Export&id%5B%5D={}'¶
-
db_name
= 'Icsd'¶
-
query_page
()[source]¶ Query the mysql or web page database, depending on the db_parameters. Store the number_of_results, cif file number and the corresponding icsd number.
- Note
Icsd uses its own number system, different from the CIF file numbers.
-
property
results
¶ Return the list of results
-
exception
aiida.tools.dbimporters.plugins.icsd.
NoResultsWebExp
[source]¶ Bases:
aiida.tools.dbimporters.plugins.icsd.IcsdImporterExp
Raised when a webpage query returns no results.
-
__module__
= 'aiida.tools.dbimporters.plugins.icsd'¶
-
-
aiida.tools.dbimporters.plugins.icsd.
correct_cif
(cif)[source]¶ Correct the format of the CIF files. At the moment, it only fixes missing quotes in the authors field (
ase.read.io
only works if the author names are quoted, if not an AssertionError is raised).- Parameters
cif – A string containing the content of the CIF file.
- Returns
a string containing the corrected CIF file.
Module that contains the class definitions necessary to offer support for queries to Materials Project.
-
class
aiida.tools.dbimporters.plugins.materialsproject.
MaterialsProjectCifEntry
(url, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
A Materials Project entry class which extends the DbEntry class with a CifEntry class.
-
__init__
(url, **kwargs)[source]¶ The DbSearchResults base class instantiates a new DbEntry by explicitly passing the url of the entry as an argument. In this case it is the same as the ‘uri’ value that is already contained in the source dictionary so we just copy it
-
__module__
= 'aiida.tools.dbimporters.plugins.materialsproject'¶
-
_license
= 'Materials Project'¶
-
-
class
aiida.tools.dbimporters.plugins.materialsproject.
MaterialsProjectImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for the Materials Project.
-
__init__
(**kwargs)[source]¶ Instantiate the MaterialsProjectImporter by setting up the Materials API (MAPI) connection details.
-
__module__
= 'aiida.tools.dbimporters.plugins.materialsproject'¶
-
_find
(query, properties)[source]¶ Query the database with a given dictionary of query parameters
- Parameters
query – a dictionary with the query parameters
-
_properties
= 'structure'¶
-
_supported_keywords
= None¶
-
property
api_key
¶ Return the API key configured for the importer
-
get_supported_keywords
()[source]¶ Returns the list of all supported query keywords
- Returns
list of strings
-
property
properties
¶ Return the properties that will be queried
-
-
class
aiida.tools.dbimporters.plugins.materialsproject.
MaterialsProjectSearchResults
(results, return_class)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
A collection of MaterialsProjectEntry query result entries.
- Parameters
results – query result entry dictionary
- Return_class
the class associated with each
-
__init__
(results, return_class)[source]¶ Initialize self. See help(type(self)) for accurate signature.
-
__module__
= 'aiida.tools.dbimporters.plugins.materialsproject'¶
-
_db_name
= 'Materials Project'¶
-
_db_uri
= 'https://materialsproject.org'¶
-
_get_source_dict
(result_dict)[source]¶ Return the source information dictionary of an Materials Project query result entry
- Parameters
result_dict – query result entry dictionary
-
_get_url
(result_dict)[source]¶ Return the permanent URI of the result entry
- Parameters
result_dict – query result entry dictionary
-
_material_base_url
= 'https://materialsproject.org/materials/'¶
-
_version
= '2020-04-22 08:10:25.200104'¶
-
class
aiida.tools.dbimporters.plugins.mpds.
ApiFormat
[source]¶ Bases:
enum.Enum
An enumeration.
-
CIF
= 'cif'¶
-
JSON
= 'json'¶
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
-
class
aiida.tools.dbimporters.plugins.mpds.
MpdsCifEntry
(url, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
,aiida.tools.dbimporters.plugins.mpds.MpdsEntry
An extension of the MpdsEntry class with the CifEntry class, which will treat the contents property through the URI as a cif file
-
__init__
(url, **kwargs)[source]¶ The DbSearchResults base class instantiates a new DbEntry by explicitly passing the url of the entry as an argument. In this case it is the same as the ‘uri’ value that is already contained in the source dictionary so we just copy it
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
-
class
aiida.tools.dbimporters.plugins.mpds.
MpdsDbImporter
(url=None, api_key=None)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for the Materials Platform for Data Science (MPDS)
-
__init__
(url=None, api_key=None)[source]¶ Instantiate the MpdsDbImporter by setting up the API connection details
- Parameters
url – the full base url of the REST API endpoint
api_key – the API key to be used for HTTP requests
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
_api_key
= None¶
-
_collection
= 'structures'¶
-
_pagesize
= 1000¶
-
_supported_keywords
= ['props', 'elements', 'classes', 'lattices', 'formulae', 'sgs', 'protos', 'aeatoms', 'aetype', 'authors', 'codens', 'years']¶
-
_url
= 'https://api.mpds.io/v0/download/facet'¶
-
property
api_key
¶ Return the API key configured for the importer
-
property
collection
¶ Return the collection that will be queried
-
find
(query, fmt=<ApiFormat.JSON: 'json'>)[source]¶ Query the database with a given dictionary of query parameters
- Parameters
query – a dictionary with the query parameters
-
get
(fmt=<ApiFormat.JSON: 'json'>, **kwargs)[source]¶ Perform a GET request to the REST API using the kwargs as request parameters The url and API key will be used that were set upon construction
- Parameters
fmt – the format of the response, ‘cif’ or json’ (default)
kwargs – parameters for the GET request
-
get_id_from_cif
(cif)[source]¶ Extract the entry id from the string formatted cif response of the MPDS API
- Parameters
cif – string representation of the cif file
- Returns
entry id of the cif file or None if could not be found
-
get_response_content
(response, fmt=<ApiFormat.JSON: 'json'>)[source]¶ Analyze the response of an HTTP GET request, verify that the response code is OK and return the json loaded response text
- Parameters
response – HTTP response
- Raises
RuntimeError – HTTP response is not 200
ValueError – HTTP response 200 contained non zero error message
-
property
get_supported_keywords
¶ Returns the list of all supported query keywords
- Returns
list of strings
-
property
pagesize
¶ Return the pagesize set for the importer
-
query
(query, collection=None)[source]¶ Query the database with a given dictionary of query parameters for a given collection
- Parameters
query – a dictionary with the query parameters
collection – the collection to query
-
setup_db
(url=None, api_key=None, collection=None)[source]¶ Setup the required parameters for HTTP requests to the REST API
- Parameters
url – the full base url of the REST API endpoint
api_key – the API key to be used for HTTP requests
-
property
structures
¶ Access the structures collection in the MPDS
-
property
url
¶ Return the base url configured for the importer
-
-
class
aiida.tools.dbimporters.plugins.mpds.
MpdsEntry
(url, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbEntry
Represents an MPDS database entry
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
-
class
aiida.tools.dbimporters.plugins.mpds.
MpdsSearchResults
(results, return_class=None)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
A collection of MpdsEntry query result entries
-
__init__
(results, return_class=None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
_db_name
= 'Materials Platform for Data Science'¶
-
_db_uri
= 'https://mpds.io/'¶
-
_get_source_dict
(result_dict)[source]¶ Return the source information dictionary of an MPDS query result entry
- Parameters
result_dict – query result entry dictionary
-
-
class
aiida.tools.dbimporters.plugins.mpds.
StructuresCollection
(engine)[source]¶ Bases:
object
-
__dict__
= mappingproxy({'__module__': 'aiida.tools.dbimporters.plugins.mpds', '__init__': <function StructuresCollection.__init__>, 'engine': <property object>, 'find': <function StructuresCollection.find>, '__dict__': <attribute '__dict__' of 'StructuresCollection' objects>, '__weakref__': <attribute '__weakref__' of 'StructuresCollection' objects>, '__doc__': None})¶
-
__module__
= 'aiida.tools.dbimporters.plugins.mpds'¶
-
__weakref__
¶ list of weak references to the object (if defined)
-
property
engine
¶ Return the query engine
-
-
class
aiida.tools.dbimporters.plugins.mpod.
MpodDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for Material Properties Open Database.
-
__module__
= 'aiida.tools.dbimporters.plugins.mpod'¶
-
_keywords
= {'authors': ['publ_author', <function MpodDbImporter._str_clause>], 'cod_id': ['cod_code', <function MpodDbImporter._str_clause>], 'element': ['element', None], 'formula': ['formula', <function MpodDbImporter._str_clause>], 'phase_name': ['phase_name', <function MpodDbImporter._str_clause>]}¶
-
get_supported_keywords
()[source]¶ Returns the list of all supported query keywords.
- Returns
list of strings
-
query
(**kwargs)[source]¶ Performs a query on the MPOD database using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.mpod.MpodSearchResults
.
-
-
class
aiida.tools.dbimporters.plugins.mpod.
MpodEntry
(uri, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
Represents an entry from MPOD.
-
__init__
(uri, **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.mpod.MpodEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.mpod'¶
-
-
class
aiida.tools.dbimporters.plugins.mpod.
MpodSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
Results of the search, performed on MPOD.
-
__module__
= 'aiida.tools.dbimporters.plugins.mpod'¶
-
_base_url
= 'http://mpod.cimav.edu.mx/datafiles/'¶
-
-
class
aiida.tools.dbimporters.plugins.nninc.
NnincDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for NNIN/C Pseudopotential Virtual Vault.
-
__module__
= 'aiida.tools.dbimporters.plugins.nninc'¶
-
_keywords
= {'element': ['element', None], 'pseudopotential_class': ['frmspclass', <function NnincDbImporter._str_clause>], 'xc_approximation': ['frmxcprox', <function NnincDbImporter._str_clause>], 'xc_type': ['frmxctype', <function NnincDbImporter._str_clause>]}¶
-
get_supported_keywords
()[source]¶ Returns the list of all supported query keywords.
- Returns
list of strings
-
query
(**kwargs)[source]¶ Performs a query on the NNIN/C Pseudopotential Virtual Vault using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.nninc.NnincSearchResults
.
-
-
class
aiida.tools.dbimporters.plugins.nninc.
NnincEntry
(uri, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.UpfEntry
Represents an entry from NNIN/C Pseudopotential Virtual Vault.
-
__init__
(uri, **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.nninc.NnincEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.nninc'¶
-
-
class
aiida.tools.dbimporters.plugins.nninc.
NnincSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
Results of the search, performed on NNIN/C Pseudopotential Virtual Vault.
-
__module__
= 'aiida.tools.dbimporters.plugins.nninc'¶
-
_base_url
= 'http://nninc.cnf.cornell.edu/psp_files/'¶
-
-
class
aiida.tools.dbimporters.plugins.oqmd.
OqmdDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbImporter
Database importer for Open Quantum Materials Database.
-
__module__
= 'aiida.tools.dbimporters.plugins.oqmd'¶
-
_keywords
= {'element': ['element', None]}¶
-
get_supported_keywords
()[source]¶ Returns the list of all supported query keywords.
- Returns
list of strings
-
query
(**kwargs)[source]¶ Performs a query on the OQMD database using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.oqmd.OqmdSearchResults
.
-
-
class
aiida.tools.dbimporters.plugins.oqmd.
OqmdEntry
(uri, **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.CifEntry
Represents an entry from OQMD.
-
__init__
(uri, **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.oqmd.OqmdEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.oqmd'¶
-
-
class
aiida.tools.dbimporters.plugins.oqmd.
OqmdSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.baseclasses.DbSearchResults
Results of the search, performed on OQMD.
-
__module__
= 'aiida.tools.dbimporters.plugins.oqmd'¶
-
_base_url
= 'http://oqmd.org/materials/export/conventional/cif/'¶
-
-
class
aiida.tools.dbimporters.plugins.pcod.
PcodDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodDbImporter
Database importer for Predicted Crystallography Open Database.
-
__module__
= 'aiida.tools.dbimporters.plugins.pcod'¶
-
_composition_clause
(*args, **kwargs)[source]¶ Returns SQL query predicate for querying elements in formula fields.
-
_keywords
= {'a': ['a', <function PcodDbImporter._length_clause>], 'alpha': ['alpha', <function PcodDbImporter._angle_clause>], 'b': ['b', <function PcodDbImporter._length_clause>], 'beta': ['beta', <function PcodDbImporter._angle_clause>], 'c': ['c', <function PcodDbImporter._length_clause>], 'element': ['element', <function PcodDbImporter._composition_clause>], 'formula': ['formula', <function PcodDbImporter._formula_clause>], 'gamma': ['gamma', <function PcodDbImporter._angle_clause>], 'id': ['file', <function PcodDbImporter._int_clause>], 'number_of_elements': ['nel', <function PcodDbImporter._int_clause>], 'spacegroup': ['sg', <function PcodDbImporter._str_exact_clause>], 'text': ['text', <function PcodDbImporter._str_fuzzy_clause>], 'volume': ['vol', <function PcodDbImporter._volume_clause>]}¶
-
_length_clause
(*args, **kwargs)[source]¶ Returns SQL query predicate for querying lattice vector lengths.
-
_str_fuzzy_clause
(*args, **kwargs)[source]¶ Returns SQL query predicate for fuzzy querying of string fields.
-
query
(**kwargs)[source]¶ Performs a query on the PCOD database using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.pcod.PcodSearchResults
.
-
-
class
aiida.tools.dbimporters.plugins.pcod.
PcodEntry
(uri, db_name='Predicted Crystallography Open Database', db_uri='http://www.crystallography.net/pcod', **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodEntry
Represents an entry from PCOD.
-
__init__
(uri, db_name='Predicted Crystallography Open Database', db_uri='http://www.crystallography.net/pcod', **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.pcod.PcodEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.pcod'¶
-
_license
= 'CC0'¶
-
-
class
aiida.tools.dbimporters.plugins.pcod.
PcodSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodSearchResults
Results of the search, performed on PCOD.
-
__module__
= 'aiida.tools.dbimporters.plugins.pcod'¶
-
_base_url
= 'http://www.crystallography.net/pcod/cif/'¶
-
Importer implementation for the TCOD.
-
class
aiida.tools.dbimporters.plugins.tcod.
TcodDbImporter
(**kwargs)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodDbImporter
Database importer for Theoretical Crystallography Open Database.
-
__module__
= 'aiida.tools.dbimporters.plugins.tcod'¶
-
query
(**kwargs)[source]¶ Performs a query on the TCOD database using
keyword = value
pairs, specified inkwargs
.- Returns
an instance of
aiida.tools.dbimporters.plugins.tcod.TcodSearchResults
.
-
-
class
aiida.tools.dbimporters.plugins.tcod.
TcodEntry
(uri, db_name='Theoretical Crystallography Open Database', db_uri='http://www.crystallography.net/tcod', **kwargs)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodEntry
Represents an entry from TCOD.
-
__init__
(uri, db_name='Theoretical Crystallography Open Database', db_uri='http://www.crystallography.net/tcod', **kwargs)[source]¶ Creates an instance of
aiida.tools.dbimporters.plugins.tcod.TcodEntry
, related to the supplied URI.
-
__module__
= 'aiida.tools.dbimporters.plugins.tcod'¶
-
_license
= 'CC0'¶
-
-
class
aiida.tools.dbimporters.plugins.tcod.
TcodSearchResults
(results)[source]¶ Bases:
aiida.tools.dbimporters.plugins.cod.CodSearchResults
Results of the search, performed on TCOD.
-
__module__
= 'aiida.tools.dbimporters.plugins.tcod'¶
-
_base_url
= 'http://www.crystallography.net/tcod/'¶
-