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Do not write to DATA_DIRECTORY in tests #74

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3 changes: 2 additions & 1 deletion openfermionpyscf/_run_pyscf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -237,7 +237,8 @@ def generate_molecular_hamiltonian(

# Run electronic structure calculations
molecule = run_pyscf(
MolecularData(geometry, basis, multiplicity, charge)
MolecularData(geometry, basis, multiplicity, charge),
save=False
)

# Freeze core orbitals and truncate to active space
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12 changes: 7 additions & 5 deletions openfermionpyscf/tests/_run_pyscf_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,13 +24,14 @@
basis = '6-31g'
multiplicity = 1
charge = 0
molecule = MolecularData(geometry,
basis,
multiplicity,
charge)


def test_run_pyscf():
def test_run_pyscf(tmp_path):
molecule = MolecularData(geometry,
basis,
multiplicity,
charge,
data_directory=str(tmp_path))
new_mole = run_pyscf(molecule,
run_scf=True,
run_mp2=True,
Expand All @@ -39,6 +40,7 @@ def test_run_pyscf():
run_fci=True,
verbose=1)
assert isinstance(new_mole, PyscfMolecularData)
assert os.path.exists(f'{new_mole.filename}.hdf5')


def test_run_pyscf_without_save(tmp_path):
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