More tests

src/dxtb/_src/components/interactions/base.py

@@ -254,7 +254,8 @@ def get_energy(
         self, charges: Charges, cache: InteractionCache, ihelp: IndexHelper
     ) -> Tensor:
         """
-        Compute the energy from the charges, all quantities are orbital-resolved.
+        Compute the energy from the charges, all quantities are
+        orbital-resolved.
 
         Parameters
         ----------

test/test_classical/test_dispersion/test_general.py

@@ -76,3 +76,19 @@ def test_fail_too_many_parameters() -> None:
 
     with pytest.raises(ValueError):
         new_dispersion(torch.tensor(0.0), _par)
+
+
+def test_d4_cache() -> None:
+    numbers = torch.tensor([3, 1])
+
+    _par2 = GFN2_XTB.model_copy(deep=True)
+    _par2.dispersion.d4.sc = False  # type: ignore
+
+    disp = new_dispersion(numbers, _par2, torch.tensor(0.0))
+    assert disp is not None
+
+    _ = disp.get_cache(numbers=numbers)
+    assert disp.cache_is_latest((numbers.detach().clone(),))
+
+    _ = disp.get_cache(numbers=numbers)
+    assert disp.cache_is_latest((numbers.detach().clone(),))

test/test_classical/test_halogen/test_general.py

@@ -82,3 +82,12 @@ def test_change_device_fail() -> None:
     # trying to use setter
     with pytest.raises(AttributeError):
         cls.device = "cpu"
+
+
+def test_fail_requires_ihelp() -> None:
+    numbers = torch.tensor([3, 1])
+    cls = new_halogen(numbers, par)
+    assert cls is not None
+
+    with pytest.raises(ValueError):
+        cls.get_cache(numbers=numbers, ihelp=None)

test/test_classical/test_repulsion/test_general.py

@@ -85,3 +85,12 @@ def test_change_device_fail() -> None:
     # trying to use setter
     with pytest.raises(AttributeError):
         cls.device = "cpu"
+
+
+def test_fail_requires_ihelp() -> None:
+    numbers = torch.tensor([3, 1])
+    cls = new_repulsion(numbers, par)
+    assert cls is not None
+
+    with pytest.raises(ValueError):
+        cls.get_cache(numbers=numbers, ihelp=None)

test/test_cli/test_entrypoint.py

@@ -67,5 +67,5 @@ def test_entrypoint(
 
     out, err = capsys.readouterr()
     assert err == ""
-    assert out == ""
+    assert out == "", "No output should be printed. Leftover debug prints?"
     assert len(caplog.text) == 0

test/test_components/test_cache.py

@@ -0,0 +1,82 @@
+# This file is part of dxtb.
+#
+# SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""
+Test caches.
+"""
+
+from __future__ import annotations
+
+import pytest
+import torch
+
+from dxtb import GFN1_XTB, GFN2_XTB, IndexHelper, Param
+from dxtb._src.typing import Callable, Tensor
+from dxtb.components.base import Classical, ComponentCache
+from dxtb.components.dispersion import new_dispersion
+from dxtb.components.halogen import new_halogen
+from dxtb.components.repulsion import new_repulsion
+
+from ..conftest import DEVICE
+
+
+@pytest.mark.parametrize(
+    "comp_factory_par",
+    [
+        (new_repulsion, GFN1_XTB),
+        (new_halogen, GFN1_XTB),
+        (new_dispersion, GFN1_XTB),
+    ],
+)
+def test_fail_overwritten_cache(
+    comp_factory_par: tuple[Callable[[Tensor, Param], Classical], Param]
+) -> None:
+    numbers = torch.tensor([3, 1], device=DEVICE)
+    ihelp = IndexHelper.from_numbers(numbers, GFN1_XTB)
+
+    comp_factory, par = comp_factory_par
+    comp = comp_factory(numbers, par)
+    assert comp is not None
+
+    # create cache
+    comp.cache_enable()
+    _ = comp.get_cache(numbers=numbers, ihelp=ihelp)
+
+    # manually overwrite cache
+    comp.cache = ComponentCache()
+
+    with pytest.raises(TypeError):
+        comp.get_cache(numbers=numbers, ihelp=ihelp)
+
+
+def test_fail_overwritten_cache_d4() -> None:
+    numbers = torch.tensor([3, 1], device=DEVICE)
+
+    par = GFN2_XTB.model_copy(deep=True)
+    par.dispersion.d4.sc = False  # type: ignore
+
+    d4 = new_dispersion(numbers, par, charge=torch.tensor(0.0, device=DEVICE))
+    assert d4 is not None
+
+    # create cache
+    d4.cache_enable()
+    _ = d4.get_cache(numbers=numbers)
+
+    # manually overwrite cache
+    d4.cache = ComponentCache()
+
+    with pytest.raises(TypeError):
+        d4.get_cache(numbers=numbers)

test/test_external/test_field.py

@@ -66,8 +66,6 @@ def test_single(dtype: torch.dtype, name: str) -> None:
     calc = Calculator(numbers, GFN1_XTB, interaction=[efield], opts=opts, **dd)
 
     result = calc.singlepoint(positions, charges)
-    print(result.total)
-
     res = result.total.sum(-1)
     assert pytest.approx(ref.cpu(), abs=tol, rel=tol) == res.cpu()