[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

dpgen2/entrypoint/args.py

@@ -250,7 +250,15 @@ def lmp_args():
  alias=["configuration"],
  ),
  Argument("stages", List[List[dict]], optional=False, doc=doc_stages),
- Argument("filters", list, [], [variant_filter()], optional=True, default=[], doc=doc_filters),
+ Argument(
+ "filters",
+ list,
+ [],
+ [variant_filter()],
+ optional=True,
+ default=[],
+ doc=doc_filters,
+ ),
  ]
 
 
@@ -335,7 +343,15 @@ def caly_args():
  alias=["configuration"],
  ),
  Argument("stages", List[List[dict]], optional=False, doc=doc_stages),
- Argument("filters", list, [], [variant_filter()], optional=True, default=[], doc=doc_filters),
+ Argument(
+ "filters",
+ list,
+ [],
+ [variant_filter()],
+ optional=True,
+ default=[],
+ doc=doc_filters,
+ ),
  ]
 
 

dpgen2/exploration/selector/distance_conf_filter.py

@@ -1,8 +1,15 @@
-from copy import deepcopy
+from copy import (
+ deepcopy,
+)
+from typing import (
+ List,
+)
+
 import dargs
-from dargs import Argument
-from typing import List
 import numpy as np
+from dargs import (
+ Argument,
+)
 
 from . import (
  ConfFilter,
@@ -124,7 +131,9 @@ def check_multiples(a, b, c, multiple):
 
 
 class DistanceConfFilter(ConfFilter):
- def __init__(self, custom_safe_dist=None, safe_dist_ratio=1.0, theta=60.0, length_ratio=5.0):
+ def __init__(
+ self, custom_safe_dist=None, safe_dist_ratio=1.0, theta=60.0, length_ratio=5.0
+ ):
  self.custom_safe_dist = custom_safe_dist if custom_safe_dist is not None else {}
  self.safe_dist_ratio = safe_dist_ratio
  self.theta = theta
@@ -148,7 +157,7 @@ def check(
  safe_dist.update(self.custom_safe_dist)
  for k in safe_dist:
  # bohr -> ang and multiply by a relaxation ratio
- safe_dist[k] *= 0.529/1.2*self.safe_dist_ratio
+ safe_dist[k] *= 0.529 / 1.2 * self.safe_dist_ratio
 
  atom_names = list(safe_dist)
  structure = Atoms(
@@ -158,12 +167,12 @@ def check(
  pbc=(not nopbc),
  )
 
- cell, _ = structure.get_cell().standard_form() # type: ignore
+ cell, _ = structure.get_cell().standard_form()  # type: ignore
 
  if (
- cell[1][0] > np.tan(self.theta/180.*np.pi) * cell[1][1]
- or cell[2][0] > np.tan(self.theta/180.*np.pi) * cell[2][2]
- or cell[2][1] > np.tan(self.theta/180.*np.pi) * cell[2][2]
+ cell[1][0] > np.tan(self.theta / 180.0 * np.pi) * cell[1][1]
+ or cell[2][0] > np.tan(self.theta / 180.0 * np.pi) * cell[2][2]
+ or cell[2][1] > np.tan(self.theta / 180.0 * np.pi) * cell[2][2]
  ):
  print("Inclined box")
  return False