[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -23,7 +23,7 @@ repos:
     -   id: black-jupyter
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.0.284
+    rev: v0.0.285
     hooks:
     - id: ruff
       args: ["--fix"]
@@ -35,7 +35,7 @@ repos:
       args: ["--write"]
 # Python inside docs
 -   repo: https://github.com/asottile/blacken-docs
-    rev: 1.15.0
+    rev: 1.16.0
     hooks:
     -   id: blacken-docs
 ci:

dpdata/abacus/md.py

@@ -206,7 +206,7 @@ def get_frame(fname):
     data["energies"] = energy
     data["forces"] = force
     data["virials"] = stress
-    if type(data["virials"]) != np.ndarray:
+    if not isinstance(data["virials"], np.ndarray):
         del data["virials"]
     data["orig"] = np.zeros(3)
 

dpdata/md/rdf.py

@@ -62,9 +62,9 @@ def _compute_rdf_1frame(box, posis, atype, sel_type=[None, None], max_r=5, nbins
         sel_type[0] = all_types
     if sel_type[1] is None:
         sel_type[1] = all_types
-    if type(sel_type[0]) is not list:
+    if not isinstance(sel_type[0], list):
         sel_type[0] = [sel_type[0]]
-    if type(sel_type[1]) is not list:
+    if not isinstance(sel_type[1], list):
         sel_type[1] = [sel_type[1]]
     natoms = len(posis)
     import ase.neighborlist

dpdata/system.py

@@ -509,7 +509,7 @@ def check_type_map(self, type_map):
             self.sort_atom_names(type_map=type_map)
 
     def apply_type_map(self, type_map):
-        if type_map is not None and type(type_map) is list:
+        if type_map is not None and isinstance(type_map, list):
             self.check_type_map(type_map)
         else:
             raise RuntimeError("invalid type map, cannot be applied")

plugin_example/README.md

@@ -6,6 +6,7 @@ pip install .
 
 ```py
 import dpdata
+
 print(dpdata.System(12, fmt="random"))
 ```