Formatting and clean up

src/dxtb/constants/defaults.py

@@ -67,7 +67,14 @@
 experimental single-shot procedure.
 """
 
-SCF_MODE_CHOICES = ["default", "implicit", "full", "full_tracking", "experimental", "implicit_old"]
+SCF_MODE_CHOICES = [
+    "default",
+    "implicit",
+    "full",
+    "full_tracking",
+    "experimental",
+    "implicit_old",
+]
 """List of possible choices for `SCF_MODE`."""
 
 SCP_MODE = "potential"

test/test_scf/test_energy.py → test/test_scf/test_fenergy.py

@@ -1,4 +1,3 @@
-
 """
 Test energy calculations from SCF iterations.
 """
@@ -27,87 +26,100 @@
     "verbosity": 0,
 }
 
+
 @pytest.mark.large
 @pytest.mark.filterwarnings("ignore")
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
 @pytest.mark.parametrize("partition", ["equal", "atomic"])
 def test_element_energy_scf_mode(dtype: torch.dtype, partition: str) -> None:
     """Comparison of object SCF (old) vs. functional SCF."""
-    tol = 1e-8
     dd: DD = {"device": device, "dtype": dtype}
+    tol = 1e-8
 
-    def calc(number, scf_mode):
+    def fcn(number, scf_mode):
         numbers = torch.tensor([number])
         positions = torch.zeros((1, 3), **dd)
         charges = torch.tensor(0.0, **dd)
 
-        options = dict(opts, **{"xitorch_fatol": 1e-6, "xitorch_xatol": 1e-6, "fermi_fenergy_partition": partition, "scf_mode": scf_mode})
+        options = dict(
+            opts,
+            **{
+                "xitorch_fatol": 1e-6,
+                "xitorch_xatol": 1e-6,
+                "fermi_fenergy_partition": partition,
+                "scf_mode": scf_mode,
+            },
+        )
         calc = Calculator(numbers, par, opts=options, **dd)
         result = calc.singlepoint(numbers, positions, charges)
+        return result.scf.sum(-1)
 
-        return result.scf.sum(-1).item()
-
-    energies = [calc(n, "implicit") for n in range(1, 87)]
-    energies_old = [calc(n, "implicit_old") for n in range(1, 87)]
+    energies = [fcn(n, "implicit") for n in range(1, 87)]
+    energies_old = [fcn(n, "implicit_old") for n in range(1, 87)]
     assert pytest.approx(energies, abs=tol) == energies_old
 
+
 @pytest.mark.large
 @pytest.mark.filterwarnings("ignore")
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
 @pytest.mark.parametrize("partition", ["equal", "atomic"])
-def test_element_electronic_free_energy_scf_mode(dtype: torch.dtype, partition: str) -> None:
+def test_element_scf_mode(dtype: torch.dtype, partition: str) -> None:
     """Comparison of object SCF (old) vs. functional SCF."""
-    tol = 1e-8
     dd: DD = {"device": device, "dtype": dtype}
+    tol = 1e-8
 
-    def calc(number, scf_mode):
+    def fcn(number, scf_mode):
         numbers = torch.tensor([number])
         positions = torch.zeros((1, 3), **dd)
         charges = torch.tensor(0.0, **dd)
 
-        options = dict(opts, **{"xitorch_fatol": 1e-6, "xitorch_xatol": 1e-6, "fermi_fenergy_partition": partition, "scf_mode": scf_mode})
+        options = dict(
+            opts,
+            **{
+                "xitorch_fatol": 1e-6,
+                "xitorch_xatol": 1e-6,
+                "fermi_fenergy_partition": partition,
+                "scf_mode": scf_mode,
+            },
+        )
         calc = Calculator(numbers, par, opts=options, **dd)
         result = calc.singlepoint(numbers, positions, charges)
-
         return result.fenergy
-    
-    fenergies = [calc(n, "implicit").item() for n in range(1, 87)]
-    fenergies_old = [calc(n, "implicit_old").item() for n in range(1, 87)]
+
+    fenergies = [fcn(n, "implicit").item() for n in range(1, 87)]
+    fenergies_old = [fcn(n, "implicit_old").item() for n in range(1, 87)]
     assert pytest.approx(fenergies, abs=tol) == fenergies_old
 
+
 @pytest.mark.large
 @pytest.mark.filterwarnings("ignore")
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
-def test_element_electronic_free_energy(dtype: torch.dtype) -> None:
+def test_element(dtype: torch.dtype) -> None:
     """Different free energies for different atoms."""
-
     dd: DD = {"device": device, "dtype": dtype}
 
-    def calc(number):
+    def fcn(number):
         numbers = torch.tensor([number])
         positions = torch.zeros((1, 3), **dd)
         charges = torch.tensor(0.0, **dd)
 
         options = dict(opts, **{"xitorch_fatol": 1e-6, "xitorch_xatol": 1e-6})
         calc = Calculator(numbers, par, opts=options, **dd)
         result = calc.singlepoint(numbers, positions, charges)
-
         return result.fenergy
-    
-    fenergies = [calc(n).item() for n in range(1, 87)]
+
+    fenergies = [fcn(n).item() for n in range(1, 87)]
     unique = set(fenergies)
     assert len(unique) > 5
 
 
-
 @pytest.mark.large
 @pytest.mark.filterwarnings("ignore")
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
 def test_element_cation(dtype: torch.dtype) -> None:
-
     dd: DD = {"device": device, "dtype": dtype}
 
-    def calc(number):
+    def fcn(number):
         numbers = torch.tensor([number])
         positions = torch.zeros((1, 3), **dd)
         charges = torch.tensor(1.0, **dd)
@@ -123,12 +135,12 @@ def calc(number):
         calc = Calculator(numbers, par, opts=options, **dd)
         result = calc.singlepoint(numbers, positions, charges)
         return result.fenergy
-    
+
     # no (valence) electrons OR gold
-    _exclude =  [1, 3, 11, 19, 37, 55, 79] 
+    _exclude = [1, 3, 11, 19, 37, 55, 79]
     numbers = [i for i in range(1, 87) if i not in _exclude]
 
-    fenergies = [calc(n).item() for n in numbers]
+    fenergies = [fcn(n).item() for n in numbers]
     unique = set(fenergies)
     assert len(unique) > 5
 
@@ -137,10 +149,9 @@ def calc(number):
 @pytest.mark.filterwarnings("ignore")
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
 def test_element_anion(dtype: torch.dtype) -> None:
-
     dd: DD = {"device": device, "dtype": dtype}
 
-    def calc(number):
+    def fcn(number):
         numbers = torch.tensor([number])
         positions = torch.zeros((1, 3), **dd)
         charges = torch.tensor(-1.0, **dd)
@@ -159,9 +170,9 @@ def calc(number):
 
     # Helium doesn't have enough orbitals for negative charge,
     # SCF does not converge (in tblite too)
-    _exclude =  [2, 21, 22, 23, 25, 43, 57, 58, 59]
+    _exclude = [2, 21, 22, 23, 25, 43, 57, 58, 59]
     numbers = [i for i in range(1, 87) if i not in _exclude]
 
-    fenergies = [calc(n).item() for n in numbers]
+    fenergies = [fcn(n).item() for n in numbers]
     unique = set(fenergies)
     assert len(unique) > 5