From ee58c03e4f347205ae4b2670d7c7d54ef82f0529 Mon Sep 17 00:00:00 2001
From: Patrick Li <pli@pascal.cl.emory.edu>
Date: Thu, 13 Jun 2024 16:00:54 -0400
Subject: [PATCH] done debug test case

---
 autosolvate/tests/{archive => }/test_AutoMCPB.py           | 0
 autosolvate/tests/{archive => }/test_advanced_example_1.py | 0
 autosolvate/tests/{archive => }/test_autosolvate.py        | 0
 autosolvate/tests/{archive => }/test_boxgen.py             | 0
 autosolvate/tests/{archive => }/test_boxgen_metal.py       | 0
 .../tests/{archive => }/test_boxgen_naphthalene_water.py   | 0
 autosolvate/tests/{archive => }/test_clustergen.py         | 0
 autosolvate/tests/{archive => }/test_example_4.py          | 0
 autosolvate/tests/test_multicomponent.py                   | 7 +++----
 autosolvate/tests/{archive => }/test_testcase.py           | 0
 autosolvate/tests/{archive => }/test_tmc_boxgen.py         | 0
 11 files changed, 3 insertions(+), 4 deletions(-)
 rename autosolvate/tests/{archive => }/test_AutoMCPB.py (100%)
 rename autosolvate/tests/{archive => }/test_advanced_example_1.py (100%)
 rename autosolvate/tests/{archive => }/test_autosolvate.py (100%)
 rename autosolvate/tests/{archive => }/test_boxgen.py (100%)
 rename autosolvate/tests/{archive => }/test_boxgen_metal.py (100%)
 rename autosolvate/tests/{archive => }/test_boxgen_naphthalene_water.py (100%)
 rename autosolvate/tests/{archive => }/test_clustergen.py (100%)
 rename autosolvate/tests/{archive => }/test_example_4.py (100%)
 rename autosolvate/tests/{archive => }/test_testcase.py (100%)
 rename autosolvate/tests/{archive => }/test_tmc_boxgen.py (100%)

diff --git a/autosolvate/tests/archive/test_AutoMCPB.py b/autosolvate/tests/test_AutoMCPB.py
similarity index 100%
rename from autosolvate/tests/archive/test_AutoMCPB.py
rename to autosolvate/tests/test_AutoMCPB.py
diff --git a/autosolvate/tests/archive/test_advanced_example_1.py b/autosolvate/tests/test_advanced_example_1.py
similarity index 100%
rename from autosolvate/tests/archive/test_advanced_example_1.py
rename to autosolvate/tests/test_advanced_example_1.py
diff --git a/autosolvate/tests/archive/test_autosolvate.py b/autosolvate/tests/test_autosolvate.py
similarity index 100%
rename from autosolvate/tests/archive/test_autosolvate.py
rename to autosolvate/tests/test_autosolvate.py
diff --git a/autosolvate/tests/archive/test_boxgen.py b/autosolvate/tests/test_boxgen.py
similarity index 100%
rename from autosolvate/tests/archive/test_boxgen.py
rename to autosolvate/tests/test_boxgen.py
diff --git a/autosolvate/tests/archive/test_boxgen_metal.py b/autosolvate/tests/test_boxgen_metal.py
similarity index 100%
rename from autosolvate/tests/archive/test_boxgen_metal.py
rename to autosolvate/tests/test_boxgen_metal.py
diff --git a/autosolvate/tests/archive/test_boxgen_naphthalene_water.py b/autosolvate/tests/test_boxgen_naphthalene_water.py
similarity index 100%
rename from autosolvate/tests/archive/test_boxgen_naphthalene_water.py
rename to autosolvate/tests/test_boxgen_naphthalene_water.py
diff --git a/autosolvate/tests/archive/test_clustergen.py b/autosolvate/tests/test_clustergen.py
similarity index 100%
rename from autosolvate/tests/archive/test_clustergen.py
rename to autosolvate/tests/test_clustergen.py
diff --git a/autosolvate/tests/archive/test_example_4.py b/autosolvate/tests/test_example_4.py
similarity index 100%
rename from autosolvate/tests/archive/test_example_4.py
rename to autosolvate/tests/test_example_4.py
diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py
index 0c82aed..b65231c 100644
--- 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"))
\ No newline at end of file
+    assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop"))
\ No newline at end of file
diff --git a/autosolvate/tests/archive/test_testcase.py b/autosolvate/tests/test_testcase.py
similarity index 100%
rename from autosolvate/tests/archive/test_testcase.py
rename to autosolvate/tests/test_testcase.py
diff --git a/autosolvate/tests/archive/test_tmc_boxgen.py b/autosolvate/tests/test_tmc_boxgen.py
similarity index 100%
rename from autosolvate/tests/archive/test_tmc_boxgen.py
rename to autosolvate/tests/test_tmc_boxgen.py