Fix tests

grimme-lab · Sep 17, 2024 · 244378c · 244378c
1 parent ec2e50b
commit 244378c
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/src/dxtb/_src/cli/driver.py b/src/dxtb/_src/cli/driver.py
@@ -188,10 +188,10 @@ def singlepoint(self) -> Result | Tensor:
         if args.grad is True:
             positions.requires_grad = True
 
-        if args.method.lower() == "gfn1" or args.method.lower() == "gfn1-xtb":
+        if config.method == labels.GFN1_XTB:
             # pylint: disable=import-outside-toplevel
             from dxtb import GFN1_XTB as par
-        elif args.method.lower() == "gfn2" or args.method.lower() == "gfn2-xtb":
+        elif config.method == labels.GFN2_XTB:
             raise NotImplementedError("GFN2-xTB is not implemented yet.")
         else:
             raise ValueError(f"Unknown method '{args.method}'.")

diff --git a/test/test_cli/test_args.py b/test/test_cli/test_args.py
@@ -48,7 +48,7 @@ def test_defaults() -> None:
     assert isinstance(args.maxiter, int)
     assert args.maxiter == defaults.MAXITER
 
-    assert isinstance(args.guess, str)
+    assert isinstance(args.guess, int)
     assert args.guess == defaults.GUESS
 
     assert isinstance(args.fermi_etemp, float)
@@ -57,7 +57,7 @@ def test_defaults() -> None:
     assert isinstance(args.fermi_maxiter, int)
     assert args.fermi_maxiter == defaults.FERMI_MAXITER
 
-    assert isinstance(args.fermi_partition, str)
+    assert isinstance(args.fermi_partition, int)
     assert args.fermi_partition == defaults.FERMI_PARTITION
 
     # integral settings