How do I search for specific types of computations?#
This notebook introduces you to the basics of connecting to a QCArchive server and retrieving computation results using information like molecule, basis set, method, or other computation details.
You can retrieve results from QCArchive using the get_records
method if you know the ID of the computation you’d like to retrieve.
However, you can also query the database for computations having specific details using query
methods.
import qcportal as ptl
Create a client object and connect to the demo server#
The PortalClient
is how you interact with the server, including querying records and submitting computations.
The demo server allows for unauthenticated guest access, so no username/password is necessary to read from the server. However, you will need to log in to submit or modify computations.
# Guest access
client = ptl.PortalClient("https://qcademo.molssi.org")
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post23+g6e4aef6e, server version: 0.56
Connecting with username/password
If you have a username/password, you would include those in the client connection.
client = ptl.PortalClient("https://qcademo.molssi.org", username="YOUR_USERNAME", password="YOUR_PASSWORD")
⚠️Caution⚠️: Always handle credentials with care. Never commit sensitive information like usernames or passwords to public repositories.
Querying Records#
Use the `query_records method`` for general queries. This method allows you to search across all records in the database, regardless of the computation type. Please note that since query_records searches all record types, you can only query fields that are common to all records.
help(client.query_records)
Help on method query_records in module qcportal.client:
query_records(*, record_id: 'Optional[Union[int, Iterable[int]]]' = None, record_type: 'Optional[Union[str, Iterable[str]]]' = None, manager_name: 'Optional[Union[str, Iterable[str]]]' = None, status: 'Optional[Union[RecordStatusEnum, Iterable[RecordStatusEnum]]]' = None, dataset_id: 'Optional[Union[int, Iterable[int]]]' = None, parent_id: 'Optional[Union[int, Iterable[int]]]' = None, child_id: 'Optional[Union[int, Iterable[int]]]' = None, created_before: 'Optional[Union[datetime, str]]' = None, created_after: 'Optional[Union[datetime, str]]' = None, modified_before: 'Optional[Union[datetime, str]]' = None, modified_after: 'Optional[Union[datetime, str]]' = None, owner_user: 'Optional[Union[int, str, Iterable[Union[int, str]]]]' = None, owner_group: 'Optional[Union[int, str, Iterable[Union[int, str]]]]' = None, limit: 'int' = None, include: 'Optional[Iterable[str]]' = None) -> 'RecordQueryIterator[BaseRecord]' method of qcportal.client.PortalClient instance
Query records of all types based on common fields
This is a general query of all record types, so it can only filter by fields
that are common among all records.
Do not rely on the returned records being in any particular order.
Parameters
----------
record_id
Query records whose ID is in the given list
record_type
Query records whose type is in the given list
manager_name
Query records that were completed (or are currently runnning) on a manager is in the given list
status
Query records whose status is in the given list
dataset_id
Query records that are part of a dataset is in the given list
parent_id
Query records that have a parent is in the given list
child_id
Query records that have a child is in the given list
created_before
Query records that were created before the given date/time
created_after
Query records that were created after the given date/time
modified_before
Query records that were modified before the given date/time
modified_after
Query records that were modified after the given date/time
owner_user
Query records owned by a user in the given list (usernames or IDs)
owner_group
Query records owned by a group in the given list (group names or IDS)
limit
The maximum number of records to return. Note that the server limit is always obeyed.
include
Additional fields to include in the returned record
Returns
-------
:
An iterator that can be used to retrieve the results of the query
For example, to query for computations created between January 10, 2023 and January 14, 2023, we could do the following.
results = client.query_records(created_after="2023/01/10", created_before="2023/01/14")
Our results from this query will be in something called an iterator.
An iterator can be made into a list by casting or used in a for
loop.
results_list = list(results)
print(f"Found {len(results_list)} results.")
Found 0 results.
After the results are retrieved, you can work with the records as shown in the “How do I work with computation records?” tutorial.
Querying by computation details#
If you want to query by computation specifications such as basis set, method, molecule, etc, you will need to use a more specific query methods.
For example, if you want to query single point computations, you should use the query_singlepoints
method.
Documentation for the query_singlepoints
method is shown below.
help(client.query_singlepoints)
Help on method query_singlepoints in module qcportal.client:
query_singlepoints(*, record_id: 'Optional[Union[int, Iterable[int]]]' = None, manager_name: 'Optional[Union[str, Iterable[str]]]' = None, status: 'Optional[Union[RecordStatusEnum, Iterable[RecordStatusEnum]]]' = None, dataset_id: 'Optional[Union[int, Iterable[int]]]' = None, parent_id: 'Optional[Union[int, Iterable[int]]]' = None, created_before: 'Optional[Union[datetime, str]]' = None, created_after: 'Optional[Union[datetime, str]]' = None, modified_before: 'Optional[Union[datetime, str]]' = None, modified_after: 'Optional[Union[datetime, str]]' = None, program: 'Optional[Union[str, Iterable[str]]]' = None, driver: 'Optional[Union[SinglepointDriver, Iterable[SinglepointDriver]]]' = None, method: 'Optional[Union[str, Iterable[str]]]' = None, basis: 'Optional[Union[str, Iterable[Optional[str]]]]' = None, keywords: 'Optional[Union[Dict[str, Any], Iterable[Dict[str, Any]]]]' = None, molecule_id: 'Optional[Union[int, Iterable[int]]]' = None, owner_user: 'Optional[Union[int, str, Iterable[Union[int, str]]]]' = None, owner_group: 'Optional[Union[int, str, Iterable[Union[int, str]]]]' = None, limit: 'Optional[int]' = None, include: 'Optional[Iterable[str]]' = None) -> 'RecordQueryIterator[SinglepointRecord]' method of qcportal.client.PortalClient instance
Queries singlepoint records on the server
Do not rely on the returned records being in any particular order.
Parameters
----------
record_id
Query records whose ID is in the given list
manager_name
Query records that were completed (or are currently runnning) on a manager is in the given list
status
Query records whose status is in the given list
dataset_id
Query records that are part of a dataset is in the given list
parent_id
Query records that have a parent is in the given list
created_before
Query records that were created before the given date/time
created_after
Query records that were created after the given date/time
modified_before
Query records that were modified before the given date/time
modified_after
Query records that were modified after the given date/time
program
Query records whose program is in the given list
driver
Query records whose driver is in the given list
method
Query records whose method is in the given list
basis
Query records whose basis is in the given list
keywords
Query records with these keywords (exact match)
molecule_id
Query records whose molecule (id) is in the given list
owner_user
Query records owned by a user in the given list
owner_group
Query records owned by a group in the given list
limit
The maximum number of records to return. Note that the server limit is always obeyed.
include
Additional fields to include in the returned record
Returns
-------
:
An iterator that can be used to retrieve the results of the query
As shown in the help message above, you can query single points on many different parameters.
For example, you might choose to query the database for mp2
calculations using the aug-cc-pvtz
basis using the psi4
program.
For the sake of demonstration in this notebook, we are limiting the number of results to 5 records.
results = client.query_singlepoints(method="mp2", basis="aug-cc-pvtz", program="psi4", limit=5)
After retrieving the results, we can loop through them and view information about the records.
for record in results:
print(record.id, record.molecule)
961 Molecule(name='Br2', formula='Br2', hash='8d491e9')
960 Molecule(name='Br2', formula='Br2', hash='d61fca2')
959 Molecule(name='Br2', formula='Br2', hash='6a7a9b9')
958 Molecule(name='Br2', formula='Br2', hash='cee304d')
957 Molecule(name='Br2', formula='Br2', hash='f8dbbca')