debug

Liu-group · Jun 18, 2024 · 8348f6e · 8348f6e
1 parent 04ce6cd
commit 8348f6e
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git a/autosolvate/data/ch3cn/ch3cn.xyz b/autosolvate/data/ch3cn/ch3cn.xyz
@@ -1,5 +1,5 @@
 6
-/home/fren5/AutoSolvae-update/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb
+/home/pli/working/AutoSolvate/autosolvate/data/ch3cn/ch3cn.pdb
 N         14.18200       11.28800       13.72000
 C         13.67300       12.18800       13.29900
 C         13.15300       13.38300       12.69800

diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py
@@ -114,8 +114,9 @@ def test_mixture_builder():
 
     assert path_exist 
     #print if MYBOX.pdb exists in local directory 
-    print('DEBUG PATH:', os.getcwd()) 
-    print(os.path.exists("MYBOX.pdb")) 
-    print(os.path.exists(hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))) 
-    assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))
+    with open("output.txt", "w") as f:
+        f.write('DEBUG PATH: ' + os.getcwd() + '\n')
+        f.write(str(os.path.exists("MYBOX.pdb")) + '\n')
+        f.write(str(os.path.exists(hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))) + '\n')
+    # assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))
     assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop"))