ruff unignore SIM115, fix pymatgen/io/qchem/tests/test_inputs.py

Author: janosh

pymatgen/alchemy/tests/test_materials.py

@@ -63,9 +63,10 @@ def test_final_structure(self):
         assert self.trans.final_structure.composition.reduced_formula == "NaFePO4"
 
     def test_from_dict(self):
-        d = json.load(open(os.path.join(PymatgenTest.TEST_FILES_DIR, "transformations.json")))
-        d["other_parameters"] = {"tags": ["test"]}
-        ts = TransformedStructure.from_dict(d)
+        with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "transformations.json")) as file:
+            dct = json.load(file)
+        dct["other_parameters"] = {"tags": ["test"]}
+        ts = TransformedStructure.from_dict(dct)
         ts.other_parameters["author"] = "Will"
         ts.append_transformation(SubstitutionTransformation({"Fe": "Mn"}))
         assert ts.final_structure.composition.reduced_formula == "MnPO4"

pymatgen/io/abinit/abitimer.py

@@ -111,7 +111,7 @@ def parse(self, filenames):
         read_ok = []
         for fname in filenames:
             try:
-                fh = open(fname)  # pylint: disable=R1732
+                fh = open(fname)  # noqa: SIM115
             except OSError:
                 logger.warning(f"Cannot open file {fname}")
                 continue
@@ -695,7 +695,7 @@ def to_csv(self, fileobj=sys.stdout):
         openclose = is_string(fileobj)
 
         if openclose:
-            fileobj = open(fileobj, "w")  # pylint: disable=R1732
+            fileobj = open(fileobj, "w")  # noqa: SIM115
 
         for idx, section in enumerate(self.sections):
             fileobj.write(section.to_csvline(with_header=(idx == 0)))

pymatgen/io/qchem/tests/test_inputs.py

@@ -1181,15 +1181,14 @@ def test_write_file_from_OptSet(self):
         odd_mol = odd_dict["spec"]["_tasks"][0]["molecule"]
         qcinp = OptSet(odd_mol)
         qcinp.write_file(os.path.join(os.path.dirname(__file__), "test.qin"))
-        test_file = open(os.path.join(os.path.dirname(__file__), "test.qin"))
-        ref_file = open(os.path.join(os.path.dirname(__file__), "test_ref.qin"))
+        test_path = os.path.join(os.path.dirname(__file__), "test.qin")
+        ref_path = os.path.join(os.path.dirname(__file__), "test_ref.qin")
 
-        for l_test, l_ref in zip(test_file, ref_file):
-            # By default, if this statement fails the offending line will be printed
-            assert l_test == l_ref
+        with open(ref_path) as ref_file, open(test_path) as test_file:
+            for l_test, l_ref in zip(test_file, ref_file):
+                # 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):
@@ -1199,59 +1198,55 @@ def test_write_file_from_OptSet_with_vdw(self):
         odd_mol = odd_dict["spec"]["_tasks"][0]["molecule"]
         qcinp = OptSet(odd_mol, overwrite_inputs={"van_der_waals": {"16": 3.14159}})
         qcinp.write_file(os.path.join(os.path.dirname(__file__), "test_vdw.qin"))
-        test_file = open(os.path.join(os.path.dirname(__file__), "test_vdw.qin"))
-        ref_file = open(os.path.join(os.path.dirname(__file__), "test_ref_vdw.qin"))
+        test_path = os.path.join(os.path.dirname(__file__), "test_vdw.qin")
+        ref_path = os.path.join(os.path.dirname(__file__), "test_ref_vdw.qin")
 
-        for l_test, l_ref in zip(test_file, ref_file):
-            # By default, if this statement fails the offending line will be printed
-            assert l_test == l_ref
+        with open(ref_path) as ref_file, open(test_path) as test_file:
+            for l_test, l_ref in zip(test_file, ref_file):
+                # 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"))
 
     def test_read_write_nbo7(self):
         qcinp = QCInput.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "nbo7.qin"))
         qcinp.write_file(os.path.join(os.path.dirname(__file__), "test_nbo7.qin"))
-        test_file = open(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "nbo7.qin"))
-        ref_file = open(os.path.join(os.path.dirname(__file__), "test_nbo7.qin"))
+        test_path = os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "nbo7.qin")
+        ref_path = os.path.join(os.path.dirname(__file__), "test_nbo7.qin")
 
-        for l_test, l_ref in zip(test_file, ref_file):
-            # By default, if this statement fails the offending line will be printed
-            assert l_test == l_ref
+        with open(ref_path) as ref_file, open(test_path) as test_file:
+            for l_test, l_ref in zip(test_file, ref_file):
+                # 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_nbo7.qin"))
 
     def test_read_write_nbo_e2pert(self):
         qcinp = QCInput.from_file(
             os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "e2pert.qin")
         )
         qcinp.write_file(os.path.join(os.path.dirname(__file__), "test_e2pert.qin"))
-        test_file = open(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "e2pert.qin"))
-        ref_file = open(os.path.join(os.path.dirname(__file__), "test_e2pert.qin"))
+        test_path = os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "e2pert.qin")
+        ref_path = os.path.join(os.path.dirname(__file__), "test_e2pert.qin")
 
-        for l_test, l_ref in zip(test_file, ref_file):
-            assert l_test == l_ref
+        with open(ref_path) as ref_file, open(test_path) as test_file:
+            for l_test, l_ref in zip(test_file, ref_file):
+                assert l_test == l_ref
 
-        test_file.close()
-        ref_file.close()
         os.remove(os.path.join(os.path.dirname(__file__), "test_e2pert.qin"))
 
     def test_read_write_custom_smd(self):
         qcinp = QCInput.from_file(
             os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "custom_smd.qin")
         )
         qcinp.write_file(os.path.join(os.path.dirname(__file__), "test_custom_smd.qin"))
-        test_file = open(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "custom_smd.qin"))
-        ref_file = open(os.path.join(os.path.dirname(__file__), "test_custom_smd.qin"))
+        test_path = os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "new_qchem_files", "custom_smd.qin")
+        ref_path = os.path.join(os.path.dirname(__file__), "test_custom_smd.qin")
 
-        for l_test, l_ref in zip(test_file, ref_file):
-            assert l_test == l_ref
+        with open(ref_path) as ref_file, open(test_path) as test_file:
+            for l_test, l_ref in zip(test_file, ref_file):
+                assert l_test == l_ref
 
-        test_file.close()
-        ref_file.close()
         os.remove(os.path.join(os.path.dirname(__file__), "test_custom_smd.qin"))
 
 

pyproject.toml

@@ -83,7 +83,6 @@ ignore = [
   "RET501",  # unnecessary-return-none
   "RET504",  # unnecessary-assign
   "SIM105",  # Use contextlib.suppress(OSError) instead of try-except-pass
-  "SIM115",  # Use context handler for opening files
 ]
 pydocstyle.convention = "google"
 isort.required-imports = ["from __future__ import annotations"]