[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: v0.0.282
+    rev: v0.0.284
     hooks:
     - id: ruff
       args: ["--fix"]

dpdata/abacus/md.py

@@ -148,7 +148,7 @@ def get_energy(outlines, ndump, dump_freq):
 
 
 def get_frame(fname):
-    if type(fname) == str:
+    if isinstance(fname, str):
         # if the input parameter is only one string, it is assumed that it is the
         # base directory containing INPUT file;
         path_in = os.path.join(fname, "INPUT")

dpdata/abacus/relax.py

@@ -167,7 +167,7 @@ def get_coords_from_log(loglines, natoms):
 
 
 def get_frame(fname):
-    if type(fname) == str:
+    if isinstance(fname, str):
         # if the input parameter is only one string, it is assumed that it is the
         # base directory containing INPUT file;
         path_in = os.path.join(fname, "INPUT")

dpdata/abacus/scf.py

@@ -161,7 +161,7 @@ def get_frame(fname):
         "forces": [],
     }
 
-    if type(fname) == str:
+    if isinstance(fname, str):
         # if the input parameter is only one string, it is assumed that it is the
         # base directory containing INPUT file;
         path_in = os.path.join(fname, "INPUT")
@@ -255,7 +255,7 @@ def get_nele_from_stru(geometry_inlines):
 
 
 def get_frame_from_stru(fname):
-    assert type(fname) == str
+    assert isinstance(fname, str)
     with open(fname) as fp:
         geometry_inlines = fp.read().split("\n")
     nele = get_nele_from_stru(geometry_inlines)
@@ -304,7 +304,7 @@ def make_unlabeled_stru(
         out += "\n"
 
     if numerical_descriptor is not None:
-        assert type(numerical_descriptor) == str
+        assert isinstance(numerical_descriptor, str)
         out += "NUMERICAL_DESCRIPTOR\n%s\n" % numerical_descriptor
         out += "\n"
 

dpdata/qe/scf.py

@@ -129,13 +129,13 @@ def get_stress(lines):
 
 
 def get_frame(fname):
-    if type(fname) == str:
+    if isinstance(fname, str):
         path_out = fname
         outname = os.path.basename(path_out)
         # the name of the input file is assumed to be different from the output by 'in' and 'out'
         inname = outname.replace("out", "in")
         path_in = os.path.join(os.path.dirname(path_out), inname)
-    elif type(fname) == list and len(fname) == 2:
+    elif isinstance(fname, list) and len(fname) == 2:
         path_in = fname[0]
         path_out = fname[1]
     else:

dpdata/system.py

@@ -654,7 +654,7 @@ def replicate(self, ncopy):
         if len(ncopy) != 3:
             raise RuntimeError("ncopy must be a list or tuple with 3 int")
         for ii in ncopy:
-            if type(ii) is not int:
+            if not isinstance(ii, int):
                 raise RuntimeError("ncopy must be a list or tuple must with 3 int")
 
         tmp = System()
@@ -690,7 +690,7 @@ def replace(self, initial_atom_type, end_atom_type, replace_num):
             raise RuntimeError(
                 "Must use method replace() of the instance of class dpdata.System"
             )
-        if type(replace_num) is not int:
+        if not isinstance(replace_num, int):
             raise ValueError(f"replace_num must be a integer. Now is {replace_num}")
         if replace_num <= 0:
             raise ValueError(f"replace_num must be larger than 0.Now is {replace_num}")