Filter by keywords when mapping to basic collection

[SimonBoothroyd]

Description

This PR aims to patch errors raised when mapping an optimizations collection to a basic collection caused by issues in the QCFractal server.

From slack:

I'm trying to pull some result records (gradient and hessian) from QCA but I'm getting a connection refused error:

from qcportal import FractalClient

client = FractalClient('https://api.qcarchive.molssi.org:443/')

results = client.query_results(
    program='psi4',
    molecule=[
        '12160621', '12162704', '12159790', '12168415',
        '12164932', '12154972', '12158785', '12176447',
        '12182844', '12170904', '12183903'
    ],
    driver=['gradient', 'hessian'],
    method='b3lyp-d3bj',
    basis='dzvp',
    status='COMPLETE'
)

../../../../../miniconda3/envs/descent/lib/python3.9/site-packages/qcportal/client.py:718: in query_results response = self._automodel_request("result", "get", payload, full_return=True) ../../../../../miniconda3/envs/descent/lib/python3.9/site-packages/qcportal/client.py:274: in _automodel_request r = self._request(rest, name, data=payload.serialize(self.encoding), timeout=timeout) ... Could not connect to server https://api.qcarchive.molssi.org:443/, please check the address and try again.

@bennybp response:

ok I see. Has to do with the way the table is indexed. It will go a lot faster if you know the id of the keywords

Status

• [X] Ready to go

[codecov[bot]]

Codecov Report

Merging #159 (2128f8a) into master (08ba06e) will not change coverage. The diff coverage is 100.00%.