Tweaks

materialsproject · Jun 18, 2021 · 0cf216e · 0cf216e
1 parent 8ebf2e2
commit 0cf216e
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/pymatgen/io/qchem/inputs.py b/pymatgen/io/qchem/inputs.py
@@ -224,7 +224,7 @@ def from_string(cls, string: str) -> "QCInput":
         scan = None
         vdw = None
         vdw_mode = "atomic"
-		plots = None
+        plots = None
         nbo = None
         if "opt" in sections:
             opt = cls.read_opt(string)
@@ -544,7 +544,6 @@ def find_sections(string: str) -> List:
             raise ValueError("Output file does not contain a molecule section")
         if "rem" not in sections:
             raise ValueError("Output file does not contain a rem section")
-        print(sections)
         return sections
 
     @staticmethod

diff --git a/pymatgen/io/qchem/tests/test_inputs.py b/pymatgen/io/qchem/tests/test_inputs.py
@@ -923,6 +923,8 @@ def test_write_file_from_OptSet(self):
             # By default, if this statement fails the offending line will be printed
             assert l_test == l_ref
 
+        test_file.close()
+        ref_file.close()
         os.remove(os.path.join(os.path.dirname(__file__), "test.qin"))
 
     def test_write_file_from_OptSet_with_vdw(self):
@@ -939,6 +941,8 @@ def test_write_file_from_OptSet_with_vdw(self):
             # By default, if this statement fails the offending line will be printed
             assert l_test == l_ref
 
+        test_file.close()
+        ref_file.close()
         os.remove(os.path.join(os.path.dirname(__file__), "test_vdw.qin"))