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Add conftest file with fixtures for example systems.
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lohedges committed Nov 15, 2023
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import pytest
import sire as sr


@pytest.fixture(scope="session")
def ethane_methanol():
mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule.s3"))
for mol in mols.molecules("molecule property is_perturbable"):
mols.update(mol.perturbation().link_to_reference().commit())
return mols


@pytest.fixture(scope="session")
def ethane_methanol_hmr():
mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule_hmr.s3"))
for mol in mols.molecules("molecule property is_perturbable"):
mols.update(mol.perturbation().link_to_reference().commit())
return mols

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