Update test_lammps.py

globus-labs · Sep 7, 2023 · 8ee94bf · 8ee94bf
1 parent b8e10b1
commit 8ee94bf
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/tests/simulation/test_lammps.py b/tests/simulation/test_lammps.py
@@ -7,7 +7,6 @@ def test_LMPRunner():
                              lmp_sims_root_path="lmp_sims",
                              cif_files_root_path="mofa/simulation/cif_files")
     for test_file in LMPrunner.cif_files_paths:
-        lmp_path = LMPrunner.prep_molecular_dynamics_single(os.path.join(LMPrunner.cif_files_root_path,
-                                                                         test_file),
+        lmp_path = LMPrunner.prep_molecular_dynamics_single(test_file,
                                                             timesteps=1000, report_frequency=100, stepsize_fs=0.5)
         print(lmp_path)