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

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

setup.py

@@ -1,4 +1,5 @@
 """smol -- Statistical Mechanics On Lattices"""
+
 import os
 import platform
 import shutil

smol/capp/generate/groundstate/upper_bound/constraints.py

@@ -1,4 +1,5 @@
 """Get constraints on variables from a processor."""
+
 from numbers import Number
 from typing import List, Tuple, Union
 

smol/capp/generate/groundstate/upper_bound/objectives.py

@@ -1,4 +1,5 @@
 """Generate energy terms from processor to be converted into cvxpy."""
+
 from copy import deepcopy
 from itertools import product
 from typing import List, Tuple, Union

smol/capp/generate/groundstate/upper_bound/solver.py

@@ -1,4 +1,5 @@
 """Solver class for the ground state problem of cluster expansion."""
+
 from typing import List, NamedTuple, Union
 from warnings import warn
 

smol/capp/generate/groundstate/upper_bound/terms.py

@@ -1,4 +1,5 @@
 """Handles boolean product terms in expression."""
+
 from typing import List, Tuple
 
 import cvxpy as cp

smol/capp/generate/groundstate/upper_bound/variables.py

@@ -1,4 +1,5 @@
 """Get variables from processor."""
+
 from typing import List, Tuple
 
 import cvxpy as cp

smol/cofe/extern/__init__.py

@@ -7,7 +7,6 @@
 be the only term ever needed, but alas abstraction?
 """
 
-
 from .ewald import EwaldTerm
 
 __all__ = ["EwaldTerm"]

smol/cofe/space/basis.py

@@ -5,6 +5,7 @@
 which is defined by the allowed species at the site and their measures, i.e.
 the concentration of the species in the random structure.
 """
+
 # pylint: disable=invalid-name, too-few-public-methods
 
 import warnings
@@ -323,9 +324,9 @@ def rotate(self, angle, index1=0, index2=1):
             )
             self._f_array[1:] = self._f_array[1:] @ rotation_mat.T
             # make really small numbers zero
-            self._f_array[
-                abs(self._f_array) < EPS_MULT * np.finfo(np.float64).eps
-            ] = 0.0
+            self._f_array[abs(self._f_array) < EPS_MULT * np.finfo(np.float64).eps] = (
+                0.0
+            )
 
         self._rot_array = rotation_mat @ self._rot_array
 

smol/cofe/space/cluster.py

@@ -285,9 +285,11 @@ def from_dict(cls, d):
         for symbols, site in zip(d["vacancy_symbols"], sites):
             site.species = Composition(
                 {
-                    spec
-                    if spec.symbol not in symbols
-                    else Vacancy(spec.symbol, spec.oxidation_state, spec.spin): val
+                    (
+                        spec
+                        if spec.symbol not in symbols
+                        else Vacancy(spec.symbol, spec.oxidation_state, spec.spin)
+                    ): val
                     for spec, val in site.species.items()
                     if spec.symbol not in symbols
                 }

smol/cofe/space/clusterspace.py

@@ -6,6 +6,7 @@
 The PottsSubspace class is an (experimental) class that is similar, but
 diverges from the CE mathematic formalism.
 """
+
 # pylint: disable=too-many-lines
 
 

smol/cofe/space/constants.py

@@ -1,6 +1,5 @@
 """Definitions of global constants used in cofe.space module."""
 
-
 # site tolerance is the absolute tolerance passed to the pymatgen coord utils
 # to determine mappings and subsets. The default in pymatgen is 1E-8.
 # If you want to tighten or loosen this tolerance, do it at runtime in your

smol/moca/composition/constraints.py

@@ -1,4 +1,5 @@
 """Utility manager that converts input of composition constraints to equations."""
+
 import itertools
 import re
 from numbers import Number

smol/moca/kernel/base.py

@@ -705,9 +705,9 @@ def set_aux_state(self, occupancy, *args, **kwargs):
                 new_features.append(kernel.ensemble.compute_feature_vector(occupancy))
             self._features = np.vstack(new_features)
         else:  # if only one assume it is continuing from a run...
-            self._features[
-                self._current_kernel_index, :
-            ] = self.current_kernel.ensemble.compute_feature_vector(occupancy)
+            self._features[self._current_kernel_index, :] = (
+                self.current_kernel.ensemble.compute_feature_vector(occupancy)
+            )
             self.current_kernel.set_aux_state(occupancy, *args, **kwargs)
 
     def compute_initial_trace(self, occupancy):

smol/utils/cluster/numthreads.py

@@ -1,6 +1,5 @@
 """Simple mixin class that has an attributed/method that runs in parallel."""
 
-
 import os
 import warnings
 

smol/utils/exceptions.py

@@ -1,6 +1,5 @@
 """Definitions of specific exceptions raised elsewhere."""
 
-
 SYMMETRY_ERROR_MESSAGE = (
     "Error in calculating symmetry operations."
     "Try using a more symmetrically refined input"

tests/test_capp/test_solver/conftest.py

@@ -1,4 +1,5 @@
 """Exotic cases where sub-lattices contains split and manually fixed sites."""
+
 from itertools import product
 
 import numpy as np

tests/test_capp/test_solver/test_constraints.py

@@ -1,4 +1,5 @@
 """Test constraints to the upper-bound problem."""
+
 import itertools
 
 import pytest

tests/test_capp/test_solver/test_objectives.py

@@ -1,4 +1,5 @@
 """Test objective functions generation."""
+
 import numpy as np
 import numpy.testing as npt
 

tests/test_capp/test_solver/test_solver.py

@@ -1,4 +1,5 @@
 """Test groundstate class construction and usage."""
+
 from itertools import permutations, product
 
 import numpy as np

tests/test_capp/test_solver/test_utils.py

@@ -1,4 +1,5 @@
 """Test utility functions for upper-bound."""
+
 from itertools import product
 
 import cvxpy as cp

tests/test_capp/test_solver/test_variables.py

@@ -1,4 +1,5 @@
 """Test boolean variables' generation for upper-bound groundstate."""
+
 import numpy as np
 import numpy.testing as npt
 import pytest

tests/test_cofe/test_basis.py

@@ -176,8 +176,8 @@ def test_sinusoid_basis(site_space):
     m = len(site_space)
     for n in range(1, len(site_space)):
         a = -(-n // 2)
-        f = (
-            lambda s: -np.sin(2 * np.pi * a * s / m)
+        f = lambda s: (
+            -np.sin(2 * np.pi * a * s / m)
             if n % 2 == 0
             else -np.cos(2 * np.pi * a * s / m)
         )

tests/test_moca/test_constraint_utils.py

@@ -1,4 +1,5 @@
 """Test utilities for managing composition constraints."""
+
 import numpy.testing as npt
 import pytest
 from pymatgen.core import DummySpecies, Element, Species

tests/test_moca/test_occu_utils.py

@@ -1,4 +1,5 @@
 """Test smol.moca.utils.occu_utils."""
+
 import itertools
 
 import numpy as np

tests/test_utils/test_math_utils.py

@@ -1,4 +1,5 @@
 """Test smol.moca.utils.math_utils."""
+
 from collections import Counter
 from fractions import Fraction