def test_basis_family(aiida_profile, test_structure_data):
from aiida.plugins import DataFactory
from aiida_crystal_dft.tests import TEST_DIR
from aiida_crystal_dft.data.basis import CrystalBasisData
root_dir = os.path.join(TEST_DIR, "input_files", "sto3g")
basis_files = [os.path.join(root_dir, f) for f in os.listdir(root_dir)]
basis_sets = [CrystalBasisData.from_file(f) for f in basis_files]
bf, _ = DataFactory('crystal_dft.basis_family').get_or_create(
'STO3G', basis_sets=basis_sets)
bf2, _ = DataFactory('crystal_dft.basis_family').get_or_create('STO3G')
assert bf.uuid == bf2.uuid
with pytest.raises(TypeError):
bf.add(["bs1", "bs2"])
with pytest.raises(ValueError):
bf.add([basis_sets[0], basis_sets[0]])
assert len(bf.add(basis_sets)) == 0
bf.set_structure(test_structure_data)
assert bf.oxi_states == {"Mg": 0., "O": 0.}
assert bf.content == """8 2
1 0 3 2.0 0.0
1 1 3 6.0 0.0
12 3
1 0 3 2.0 0.0
1 1 3 8.0 0.0
1 1 3 2.0 0.0
99 0
"""
with pytest.raises(ValueError):
bf.set_oxistates({"Mg": 2.})
with pytest.raises(ValueError):
bf.set_oxistates({"Mg": 2., "O": -1.})
bf.set_oxistates({"Mg": 2., "O": -2.})
assert bf.content == """8 2
