Removed mandatory args and added tests

dfttoolkit/utils/run_utils.py

@@ -2,12 +2,20 @@
 from functools import wraps
 
 
-def no_repeat(calc_dir="./", force=False):
+def no_repeat(
+    original_func=None,
+    *,
+    output_file: str = "aims.out",
+    calc_dir: str = "./",
+    force: bool = False,
+):
     """
     Don't repeat the calculation if aims.out exists in the calculation directory.
 
     Parameters
     ----------
+    output_file : str, default='aims.out'
+        The name of the output file to check for.
     calc_dir : str, default="./"
         The directory where the calculation is performed
     force : bool, default=False
@@ -27,11 +35,14 @@ def wrapper(*args, **kwargs):
                 raise ValueError(f"{calc_dir} is not a directory.")
             if force:
                 return func(*args, **kwargs)
-            if not os.path.isfile(f"{calc_dir}/aims.out"):
+            if not os.path.isfile(f"{calc_dir}/{output_file}"):
                 return func(*args, **kwargs)
             else:
                 print(f"aims.out already exists in {calc_dir}. Skipping calculation.")
 
         return wrapper
 
+    if original_func:
+        return _no_repeat(original_func)
+
     return _no_repeat

tests/test_output.py

@@ -15,9 +15,9 @@ def aims_out(self, request, run_aims):
 
         cwd = os.path.dirname(os.path.realpath(__file__))
 
-        # Run the FHI-aims calculations if the run_aims option is specified but not if
+        # Run the FHI-aims calculations if the run-aims option is specified but not if
         # they already exist.
-        # Force it to run if the run_aims option is "change_bin"
+        # Force it to run if the run-aims option is "change_bin"
         # run_aims fixture is defined in conftest.py
         if request.param == 1 and run_aims is not False:
             binary = aims_bin_path_prompt(run_aims, cwd)

tests/test_utils.py

@@ -1,9 +1,52 @@
 import pytest
-from dfttools.utils import run_utils
+import os
+from dfttoolkit.utils.run_utils import no_repeat
 
 
-class TestRunUtils:
+class TestNoRepeat:
 
-    def test_no_repeat(self):
-        # TODO
-        pass
+    calc_dir = (
+        f"{os.path.dirname(os.path.realpath(__file__))}/fixtures/default_aims_calcs/1"
+    )
+
+    def test_specified_dir_not_found(self):
+        @no_repeat(calc_dir="bogus")
+        def to_be_decorated():
+            return True
+
+        with pytest.raises(ValueError) as excinfo:
+            to_be_decorated()
+
+        assert "bogus is not a directory." == str(excinfo.value)
+
+    @pytest.mark.parametrize(
+        ("calc_dir", "force", "expected"),
+        [
+            ("./", False, True),
+            (
+                f"{os.path.dirname(os.path.realpath(__file__))}/fixtures/default_aims_calcs/1",
+                True,
+                True,
+            ),
+        ],
+    )
+    def test_default_dir_no_args(self, calc_dir, force, expected):
+        @no_repeat(calc_dir=calc_dir, force=force)
+        def to_be_decorated():
+            return True
+
+        assert to_be_decorated() == expected
+
+    def test_no_repeat(self, capfd):
+        @no_repeat(calc_dir=self.calc_dir)
+        def to_be_decorated():
+            return True
+
+        to_be_decorated()
+
+        out, err = capfd.readouterr()
+        assert (
+            out
+            == f"aims.out already exists in {self.calc_dir}. Skipping calculation.\n"
+        )
+        assert err == ""