Adding unit tests.

src/turbomoleio/output/data.py

@@ -1796,7 +1796,6 @@ def from_parser(cls, parser):
             MP2Results.
         """
         data = parser.mp2_results
-        print(data)
         if not data or "energy" not in data or data["energy"] is None:
             return None
 

src/turbomoleio/output/files.py

@@ -719,13 +719,13 @@ def from_parser(cls, parser):
         ) = parser.get_split_jobex_parsers()
 
         energy = gradient = relax = None
-        if exec_en in exec_to_out_obj:
+        if exec_en in exec_to_out_obj:  # pragma: no branch (trivial)
             energy = exec_to_out_obj[exec_en].from_parser(p_en)
 
-        if exec_grad in exec_to_out_obj:
+        if exec_grad in exec_to_out_obj:  # pragma: no branch (trivial)
             gradient = exec_to_out_obj[exec_grad].from_parser(p_grad)
 
-        if exec_relax in exec_to_out_obj:
+        if exec_relax in exec_to_out_obj:  # pragma: no branch (trivial)
             relax = exec_to_out_obj[exec_relax].from_parser(p_relax)
 
         return cls(energy=energy, gradient=gradient, relax=relax)

tests/output/test_files.py

@@ -34,11 +34,14 @@
 from pymatgen.core.structure import Molecule
 
 from turbomoleio.output.files import (
+    EgradOutput,
     EscfOnlyOutput,
     EscfOutput,
+    GradOutput,
     JobexOutput,
     exec_to_out_obj,
 )
+from turbomoleio.output.parser import Parser
 from turbomoleio.testing import (  # TESTS_CONFIGS_TM_VERSIONS,
     TM_VERSIONS,
     assert_almost_equal,
@@ -189,3 +192,15 @@ def generate_files(files=None, overwrite=False):
             from monty.json import jsanitize
 
             json.dump(jsanitize(parsed_data), f, indent=2)
+
+
+def test_GradOutput_empty():
+    p = Parser("nothing here")
+    go = GradOutput.from_parser(p)
+    assert go is None
+
+
+def test_EgradOutput_empty():
+    p = Parser("nothing here")
+    eo = EgradOutput.from_parser(p)
+    assert eo is None