Rascal test is now working locally.

chemle · Dec 11, 2024 · d634aca · d634aca
1 parent 54fc727
commit d634aca
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Showing 2 changed files with 1 addition and 2 deletions.
diff --git a/emle/_backends/_rascal.py b/emle/_backends/_rascal.py
@@ -80,7 +80,7 @@ def __init__(self, model):
         except:
             raise RuntimeError("Unable to create Rascal calculator!")
 
-    def calculate(atomic_numbers, xyz, forces=True):
+    def calculate(self, atomic_numbers, xyz, forces=True):
         """
         Compute the energy and forces.
 

diff --git a/tests/test_backends.py b/tests/test_backends.py
@@ -131,7 +131,6 @@ def test_deepmd(data):
             deviation = float(f.read())
 
 
-@pytest.mark.xfail(reason="Model file is currently corrupted.")
 @pytest.mark.skipif(not has_rascal, reason="Rascal not installed.")
 @pytest.mark.skipif(
     socket.gethostname() != "porridge",