mirror of
https://github.com/OpenFreeEnergy/openfe.git
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8374172479
* adding warning and test * be more precise about allowed fields handling * using more explicit set notation * add rever file
86 lines
2.1 KiB
Python
86 lines
2.1 KiB
Python
# This code is part of OpenFE and is licensed under the MIT license.
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# For details, see https://github.com/OpenFreeEnergy/openfe
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from openfecli.parameters import plan_network_options
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import pytest
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@pytest.fixture
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def full_yaml():
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return """\
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mapper:
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method: LomapAtomMapper
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settings:
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timeout: 120.0
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network:
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method: generate_radial_network
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"""
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@pytest.fixture
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def partial_mapper_yaml():
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return """\
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mapper:
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method: KartografAtomMapper
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settings:
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timeout: 120.0
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"""
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@pytest.fixture
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def partial_network_yaml():
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return """\
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network:
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method: generate_radial_network
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settings:
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scorer: default_lomap_scorer
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"""
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@pytest.fixture()
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def unsupported_field_yaml():
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return """\
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protocol:
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settings:
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forcefield_settings:
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small_molecule_forcefield: 'espaloma-0.2.2'
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protocol_repeats: 2
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"""
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def test_loading_full_yaml(full_yaml):
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d = plan_network_options.parse_yaml_planner_options(full_yaml)
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assert d
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assert d.mapper
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assert d.mapper.method == 'LomapAtomMapper'.lower()
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assert d.mapper.settings['timeout'] == 120
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assert d.network
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assert d.network.method == 'generate_radial_network'
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def test_loading_mapper_yaml(partial_mapper_yaml):
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d = plan_network_options.parse_yaml_planner_options(partial_mapper_yaml)
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assert d
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assert d.mapper
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assert d.mapper.method == 'KartografAtomMapper'.lower()
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assert d.network is None
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def test_loading_network_yaml(partial_network_yaml):
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d = plan_network_options.parse_yaml_planner_options(partial_network_yaml)
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assert d
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assert d.mapper is None
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assert d.network
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assert d.network.method == 'generate_radial_network'
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assert d.network.settings['scorer'] == 'default_lomap_scorer'
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def test_raise_unsupported_fields_warning(full_yaml, unsupported_field_yaml):
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with pytest.warns(UserWarning, match='Ignoring unexpected section:'):
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d = plan_network_options.parse_yaml_planner_options(full_yaml + unsupported_field_yaml)
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assert d.mapper
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assert d.mapper.method == 'LomapAtomMapper'.lower()
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assert d.mapper.settings['timeout'] == 120
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assert d.network
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assert d.network.method == 'generate_radial_network'
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