[pre-commit.ci] pre-commit autoupdate (#613)

.pre-commit-config.yaml

@@ -19,7 +19,7 @@ repos:
 # Python
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.2.2
+    rev: v0.3.2
     hooks:
     - id: ruff
       args: ["--fix"]

dpdata/amber/mask.py

@@ -1,4 +1,5 @@
 """Amber mask."""
+
 try:
     import parmed
 except ImportError:

dpdata/cli.py

@@ -1,4 +1,5 @@
 """Command line interface for dpdata."""
+
 import argparse
 from typing import Optional
 

dpdata/cp2k/output.py

@@ -117,9 +117,7 @@ def get_xyz_block_generator(self):
                     lines.append(self.xyz_file_object.readline())
                 if not lines[-1]:
                     raise RuntimeError(
-                        "this xyz file may lack of lines, should be {};lines:{}".format(
-                            atom_num + 2, lines
-                        )
+                        f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}"
                     )
                 yield lines
 

dpdata/deepmd/hdf5.py

@@ -1,4 +1,5 @@
 """Utils for deepmd/hdf5 format."""
+
 from __future__ import annotations
 
 import warnings

dpdata/driver.py

@@ -1,4 +1,5 @@
 """Driver plugin system."""
+
 from abc import ABC, abstractmethod
 from typing import TYPE_CHECKING, Callable, List, Union
 

dpdata/format.py

@@ -1,4 +1,5 @@
 """Implement the format plugin system."""
+
 import os
 from abc import ABC
 

dpdata/system.py

@@ -1334,9 +1334,7 @@ def __repr__(self):
         return self.__str__()
 
     def __str__(self):
-        return "MultiSystems ({} systems containing {} frames)".format(
-            len(self.systems), self.get_nframes()
-        )
+        return f"MultiSystems ({len(self.systems)} systems containing {self.get_nframes()} frames)"
 
     def __add__(self, others):
         """Magic method "+" operation."""

dpdata/vasp/xml.py

@@ -68,14 +68,7 @@ def formulate_config(eles, types, posi, cell, ener, forc, strs_):
     ret += f"#Z {cell[2][0]:13.8f} {cell[2][1]:13.8f} {cell[2][2]:13.8f}\n"
     ret += "#W 1.0\n"
     ret += "#E %.10f\n" % (ener / natoms)
-    ret += "#S {:.9e} {:.9e} {:.9e} {:.9e} {:.9e} {:.9e}\n".format(
-        strs[0][0],
-        strs[1][1],
-        strs[2][2],
-        strs[0][1],
-        strs[1][2],
-        strs[0][2],
-    )
+    ret += f"#S {strs[0][0]:.9e} {strs[1][1]:.9e} {strs[2][2]:.9e} {strs[0][1]:.9e} {strs[1][2]:.9e} {strs[0][2]:.9e}\n"
     ret += "#F\n"
     for ii in range(natoms):
         sp = np.matmul(cell.T, posi[ii])

dpdata/xyz/quip_gap_xyz.py

@@ -36,9 +36,7 @@ def get_block_generator(self):
                     lines.append(self.file_object.readline())
                 if not lines[-1]:
                     raise RuntimeError(
-                        "this xyz file may lack of lines, should be {};lines:{}".format(
-                            atom_num + 2, lines
-                        )
+                        f"this xyz file may lack of lines, should be {atom_num + 2};lines:{lines}"
                     )
                 yield lines