Test running the shell at least once

globus-labs · Jan 22, 2025 · 86d1955 · 86d1955
1 parent 2a14120
commit 86d1955
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/tests/simulation/test_cp2k.py b/tests/simulation/test_cp2k.py
@@ -14,7 +14,7 @@
 def test_cp2k_single(cif_name, cif_dir, tmpdir):
     # Make a CP2k simulator that reads and writes to a temporary directory
     runner = CP2KRunner(
-        cp2k_invocation="cp2k_shell",
+        cp2k_invocation="/home/lward/Work/MOFs/mof-generation-at-scale/bin/cp2k_shell",
     )
 
     test_file = cif_dir / f'{cif_name}.cif'