done debug test case

Liu-group · Jun 13, 2024 · ee58c03 · ee58c03
1 parent 9abe82d
commit ee58c03
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Showing 11 changed files with 3 additions and 4 deletions.
diff --git a/autosolvate/tests/archive/test_AutoMCPB.py → autosolvate/tests/test_AutoMCPB.py b/autosolvate/tests/archive/test_AutoMCPB.py → autosolvate/tests/test_AutoMCPB.py
diff --git a/.../tests/archive/test_advanced_example_1.py → autosolvate/tests/test_advanced_example_1.py b/.../tests/archive/test_advanced_example_1.py → autosolvate/tests/test_advanced_example_1.py
diff --git a/...solvate/tests/archive/test_autosolvate.py → autosolvate/tests/test_autosolvate.py b/...solvate/tests/archive/test_autosolvate.py → autosolvate/tests/test_autosolvate.py
diff --git a/autosolvate/tests/archive/test_boxgen.py → autosolvate/tests/test_boxgen.py b/autosolvate/tests/archive/test_boxgen.py → autosolvate/tests/test_boxgen.py
diff --git a/...olvate/tests/archive/test_boxgen_metal.py → autosolvate/tests/test_boxgen_metal.py b/...olvate/tests/archive/test_boxgen_metal.py → autosolvate/tests/test_boxgen_metal.py
diff --git a/.../archive/test_boxgen_naphthalene_water.py → ...te/tests/test_boxgen_naphthalene_water.py b/.../archive/test_boxgen_naphthalene_water.py → ...te/tests/test_boxgen_naphthalene_water.py
diff --git a/autosolvate/tests/archive/test_clustergen.py → autosolvate/tests/test_clustergen.py b/autosolvate/tests/archive/test_clustergen.py → autosolvate/tests/test_clustergen.py
diff --git a/autosolvate/tests/archive/test_example_4.py → autosolvate/tests/test_example_4.py b/autosolvate/tests/archive/test_example_4.py → autosolvate/tests/test_example_4.py
diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py
@@ -98,7 +98,7 @@ def test_mixture_builder():
     test_name = "test_mixture_builder" 
     solute    = ['naphthalene_neutral.xyz']
     solvent   = ['acetonitrile.pdb', 'water.pdb'] 
-    builder = MixtureBuilder()
+    builder = MixtureBuilder(folder=os.getcwd()) 
     for s in solute:
         builder.add_solute(hp.get_input_dir(s)) 
     for s in solvent:
@@ -110,8 +110,7 @@ def test_mixture_builder():
         path_exist *= os.path.exists(f"{res}.pdb")
         path_exist *= os.path.exists(f"{res}.lib")
         path_exist *= os.path.exists(f"{res}.frcmod")
-        print('DEBUG', res)
-        assert path_exist 
 
+    assert path_exist 
     assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))
-    assert hp.compare_inpcrd_prmtop("MYBOX", hp.get_reference_dir(f"multicomponent/MYBOX"))
+    assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop"))
diff --git a/autosolvate/tests/archive/test_testcase.py → autosolvate/tests/test_testcase.py b/autosolvate/tests/archive/test_testcase.py → autosolvate/tests/test_testcase.py
diff --git a/autosolvate/tests/archive/test_tmc_boxgen.py → autosolvate/tests/test_tmc_boxgen.py b/autosolvate/tests/archive/test_tmc_boxgen.py → autosolvate/tests/test_tmc_boxgen.py