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undo change of filenames #581

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Jun 12, 2023
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undo change of filenames #581

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34 changes: 17 additions & 17 deletions src/sisl/io/orca/tests/test_out.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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)
Expand All @@ -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)
Expand All @@ -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)
Expand Down Expand Up @@ -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)
Expand All @@ -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)
Expand All @@ -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)
Expand All @@ -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)
Expand All @@ -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)
Expand All @@ -216,15 +216,15 @@ 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)
assert C is None
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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down