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import pytest
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import qcfractal.interface as ptl
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from qcfractal.interface.models import GridOptimizationInput
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from qcfractal.testing import fractal_compute_server, using_geometric, using_rdkit
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@using_geometric
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@using_rdkit
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def test_service_gridoptimization_single_noopt(fractal_compute_server):
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    client = ptl.FractalClient(fractal_compute_server)
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    # Add a HOOH
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    hooh = ptl.data.get_molecule("hooh.json")
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    initial_distance = hooh.measure([1, 2])
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    # Options
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    service = GridOptimizationInput(**{
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        "keywords": {
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            "preoptimization": False,
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            "scans": [{
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                "type": "distance",
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                "indices": [1, 2],
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                "steps": [-0.1, 0.0],
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                "step_type": "relative"
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            }]
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        },
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        "optimization_spec": {
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            "program": "geometric",
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            "keywords": {
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                "coordsys": "tric",
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            }
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        },
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        "qc_spec": {
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            "driver": "gradient",
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            "method": "UFF",
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            "basis": "",
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            "keywords": None,
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            "program": "rdkit",
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        },
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        "initial_molecule": hooh,
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    }) # yapf: disable
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    ret = client.add_service([service])
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    fractal_compute_server.await_services()
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    assert len(fractal_compute_server.list_current_tasks()) == 0
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    result = client.query_procedures(id=ret.ids)[0]
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    assert result.status == "COMPLETE"
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    assert result.starting_grid == (1, )
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    assert pytest.approx(result.get_final_energies((0, )), abs=1.e-4) == 0.00032145876568280524
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    assert result.starting_molecule == result.initial_molecule
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    # Check initial vs startin molecule
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    assert result.initial_molecule == result.starting_molecule
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    mol = client.query_molecules(id=result.starting_molecule)[0]
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    assert pytest.approx(mol.measure([1, 2])) == initial_distance
Files Coverage
quanformer 51.85%
Project Totals (24 files) 51.85%
187.1
TRAVIS_OS_NAME=osx
187.2
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
188.2
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
188.1
TRAVIS_OS_NAME=osx
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