[pre-commit.ci] pre-commit autoupdate (#779)

<!--pre-commit.ci start-->
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.8.6 →
v0.9.1](astral-sh/ruff-pre-commit@v0.8.6...v0.9.1)
<!--pre-commit.ci end-->

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: pre-commit-ci[bot]

.pre-commit-config.yaml

@@ -21,7 +21,7 @@ repos:
 # Python
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.8.6
+    rev: v0.9.1
     hooks:
     - id: ruff
       args: ["--fix"]

dpdata/abacus/md.py

@@ -56,9 +56,9 @@ def get_coords_from_dump(dumplines, natoms):
     if "VIRIAL" in dumplines[6]:
         calc_stress = True
         check_line = 10
-    assert (
-        "POSITION" in dumplines[check_line]
-    ), "keywords 'POSITION' cannot be found in the 6th line. Please check."
+    assert "POSITION" in dumplines[check_line], (
+        "keywords 'POSITION' cannot be found in the 6th line. Please check."
+    )
     if "FORCE" in dumplines[check_line]:
         calc_force = True
 

dpdata/deepmd/mixed.py

@@ -15,9 +15,9 @@ def to_system_data(folder, type_map=None, labels=True):
     if type_map is not None:
         assert isinstance(type_map, list)
         missing_type = [i for i in old_type_map if i not in type_map]
-        assert (
-            not missing_type
-        ), f"These types are missing in selected type_map: {missing_type} !"
+        assert not missing_type, (
+            f"These types are missing in selected type_map: {missing_type} !"
+        )
         index_map = np.array([type_map.index(i) for i in old_type_map])
         data["atom_names"] = type_map.copy()
     else:

dpdata/plugins/n2p2.py

@@ -85,18 +85,18 @@ def from_labeled_system(self, file_name: FileType, **kwargs):
                     energy = None
                 elif line.lower() == "end":
                     # If we are at the end of a section, process the section
-                    assert (
-                        len(coord) == len(atype) == len(force)
-                    ), "Number of atoms, atom types, and forces must match."
+                    assert len(coord) == len(atype) == len(force), (
+                        "Number of atoms, atom types, and forces must match."
+                    )
 
                     # Check if the number of atoms is consistent across all frames
                     natom = len(coord)
                     if natom0 is None:
                         natom0 = natom
                     else:
-                        assert (
-                            natom == natom0
-                        ), "The number of atoms in all frames must be the same."
+                        assert natom == natom0, (
+                            "The number of atoms in all frames must be the same."
+                        )
 
                     # Check if the number of atoms of each type is consistent across all frames
                     atype = np.array(atype)
@@ -108,9 +108,9 @@ def from_labeled_system(self, file_name: FileType, **kwargs):
                     if natoms0 is None:
                         natoms0 = natoms
                     else:
-                        assert (
-                            natoms == natoms0
-                        ), "The number of atoms of each type in all frames must be the same."
+                        assert natoms == natoms0, (
+                            "The number of atoms of each type in all frames must be the same."
+                        )
                     if atom_types0 is None:
                         atom_types0 = atype
                     atom_order = match_indices(atom_types0, atype)

dpdata/stat.py

@@ -55,12 +55,12 @@ class ErrorsBase(metaclass=ABCMeta):
     SYSTEM_TYPE = object
 
     def __init__(self, system_1: SYSTEM_TYPE, system_2: SYSTEM_TYPE) -> None:
-        assert isinstance(
-            system_1, self.SYSTEM_TYPE
-        ), f"system_1 should be {self.SYSTEM_TYPE.__name__}"
-        assert isinstance(
-            system_2, self.SYSTEM_TYPE
-        ), f"system_2 should be {self.SYSTEM_TYPE.__name__}"
+        assert isinstance(system_1, self.SYSTEM_TYPE), (
+            f"system_1 should be {self.SYSTEM_TYPE.__name__}"
+        )
+        assert isinstance(system_2, self.SYSTEM_TYPE), (
+            f"system_2 should be {self.SYSTEM_TYPE.__name__}"
+        )
         self.system_1 = system_1
         self.system_2 = system_2
 

dpdata/vasp/outcar.py

@@ -161,9 +161,9 @@ def analyze_block(lines, ntot, nelm, ml=False):
                 not lines[idx + in_kB_index].split()[0:2] == ["in", "kB"]
             ):
                 in_kB_index += 1
-            assert idx + in_kB_index < len(
-                lines
-            ), 'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.'
+            assert idx + in_kB_index < len(lines), (
+                'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.'
+            )
             tmp_v = [float(ss) for ss in lines[idx + in_kB_index].split()[2:8]]
             virial = np.zeros([3, 3])
             virial[0][0] = tmp_v[0]

dpdata/vasp/xml.py

@@ -7,9 +7,9 @@
 
 
 def check_name(item, name):
-    assert (
-        item.attrib["name"] == name
-    ), "item attrib '{}' dose not math required '{}'".format(item.attrib["name"], name)
+    assert item.attrib["name"] == name, (
+        "item attrib '{}' dose not math required '{}'".format(item.attrib["name"], name)
+    )
 
 
 def get_varray(varray):

tests/comp_sys.py

@@ -118,15 +118,15 @@ def _make_comp_ms_test_func(comp_sys_test_func):
     """
 
     def comp_ms_test_func(iobj):
-        assert hasattr(iobj, "ms_1") and hasattr(
-            iobj, "ms_2"
-        ), "Multi-system objects must be present"
+        assert hasattr(iobj, "ms_1") and hasattr(iobj, "ms_2"), (
+            "Multi-system objects must be present"
+        )
         iobj.assertEqual(len(iobj.ms_1), len(iobj.ms_2))
         keys = [ii.formula for ii in iobj.ms_1]
         keys_2 = [ii.formula for ii in iobj.ms_2]
-        assert sorted(keys) == sorted(
-            keys_2
-        ), f"Keys of two MS are not equal: {keys} != {keys_2}"
+        assert sorted(keys) == sorted(keys_2), (
+            f"Keys of two MS are not equal: {keys} != {keys_2}"
+        )
         for kk in keys:
             iobj.system_1 = iobj.ms_1[kk]
             iobj.system_2 = iobj.ms_2[kk]
@@ -197,17 +197,17 @@ def test_is_nopbc(self):
 
 class MSAllIsPBC:
     def test_is_pbc(self):
-        assert hasattr(self, "ms_1") and hasattr(
-            self, "ms_2"
-        ), "Multi-system objects must be present and iterable"
+        assert hasattr(self, "ms_1") and hasattr(self, "ms_2"), (
+            "Multi-system objects must be present and iterable"
+        )
         self.assertTrue(all([not ss.nopbc for ss in self.ms_1]))
         self.assertTrue(all([not ss.nopbc for ss in self.ms_2]))
 
 
 class MSAllIsNoPBC:
     def test_is_nopbc(self):
-        assert hasattr(self, "ms_1") and hasattr(
-            self, "ms_2"
-        ), "Multi-system objects must be present and iterable"
+        assert hasattr(self, "ms_1") and hasattr(self, "ms_2"), (
+            "Multi-system objects must be present and iterable"
+        )
         self.assertTrue(all([ss.nopbc for ss in self.ms_1]))
         self.assertTrue(all([ss.nopbc for ss in self.ms_2]))