diff --git a/src/sisl/io/orca/tests/test_out.py b/src/sisl/io/orca/tests/test_out.py index bf50a069fa..26e1690012 100644 --- a/src/sisl/io/orca/tests/test_out.py +++ b/src/sisl/io/orca/tests/test_out.py @@ -14,14 +14,14 @@ def test_tags(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) assert out.na == 2 assert out.no == 62 assert out.completed() def test_read_electrons(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) N = out.read_electrons(all=True) assert N[0, 0] == 7.999998537730 @@ -31,13 +31,13 @@ def test_read_electrons(sisl_files): assert N[1] == 6.999998987209 def test_charge_name(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) for name in ['mulliken', 'MULLIKEN', 'loewdin', 'Lowdin', 'LÖWDIN']: assert out.read_charge(name=name) is not None def test_charge_mulliken_atom(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='atom', all=True) S = out.read_charge(name='mulliken', projection='atom', spin=True, all=True) @@ -58,7 +58,7 @@ def test_charge_mulliken_atom(sisl_files): assert S[1] == 0.312207 def test_lowedin_atom(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='loewdin', projection='atom', all=True) S = out.read_charge(name='loewdin', projection='atom', spin=True, all=True) @@ -79,7 +79,7 @@ def test_lowedin_atom(sisl_files): assert S[1] == 0.339673 def test_charge_mulliken_reduced(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='orbital', all=True) S = out.read_charge(name='mulliken', projection='orbital', spin=True, all=True) @@ -116,7 +116,7 @@ def test_charge_mulliken_reduced(sisl_files): assert S[0] == 0.685743 def test_charge_loewdin_reduced(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='loewdin', projection='orbital', all=True) S = out.read_charge(name='loewdin', projection='orbital', spin=True, all=True) @@ -139,7 +139,7 @@ def test_charge_loewdin_reduced(sisl_files): assert C[0] == 0.723113 def test_charge_mulliken_full(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='orbital', reduced=False, all=True) S = out.read_charge(name='mulliken', projection='orbital', reduced=False, spin=True, all=True) @@ -156,7 +156,7 @@ def test_charge_mulliken_full(sisl_files): assert S[8] == 0.006429 def test_charge_loewdin_full(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) C = out.read_charge(name='loewdin', projection='orbital', reduced=False, all=True) S = out.read_charge(name='loewdin', projection='orbital', reduced=False, spin=True, all=True) @@ -173,7 +173,7 @@ def test_charge_loewdin_full(sisl_files): assert S[8] == 0.005159 def test_charge_atom_unpol(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='atom', all=True) S = out.read_charge(name='mulliken', projection='atom', spin=True, all=True) @@ -190,7 +190,7 @@ def test_charge_atom_unpol(sisl_files): assert S is None def test_charge_orbital_reduced_unpol(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='orbital', all=True) S = out.read_charge(name='mulliken', projection='orbital', spin=True, all=True) @@ -216,7 +216,7 @@ def test_charge_orbital_reduced_unpol(sisl_files): assert S is None def test_charge_orbital_full_unpol(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) C = out.read_charge(name='mulliken', projection='orbital', reduced=False) S = out.read_charge(name='mulliken', projection='orbital', reduced=False, spin=True) @@ -224,7 +224,7 @@ def test_charge_orbital_full_unpol(sisl_files): assert S is None def test_read_energy(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) E = out.read_energy(all=True) assert len(E) == 2 @@ -233,14 +233,14 @@ def test_read_energy(sisl_files): assert pytest.approx(E.total) == -3532.4784695729268 def test_read_energy_vdw(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) E = out.read_energy() assert E.vdw != 0 assert pytest.approx(E.total) == -3081.2640328972802 def test_read_orbital_energies(sisl_files): - f = sisl_files(_dir, 'molecule.out') + f = sisl_files(_dir, 'molecule.output') out = outSileORCA(f) E = out.read_orbital_energies(all=True) assert pytest.approx(E[0][0, 0]) == -513.8983 @@ -256,7 +256,7 @@ def test_read_orbital_energies(sisl_files): assert pytest.approx(E[61, 0]) == 1173.4259 def test_read_orbital_energies_unpol(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) E = out.read_orbital_energies(all=True) assert pytest.approx(E[0][0]) == -513.0978 @@ -269,7 +269,7 @@ def test_read_orbital_energies_unpol(sisl_files): assert pytest.approx(E[61]) == 1171.5967 def test_multiple_calls(sisl_files): - f = sisl_files(_dir, 'molecule2.out') + f = sisl_files(_dir, 'molecule2.output') out = outSileORCA(f) N = out.read_electrons(all=True) assert len(N) == 2