pyproject.toml

@@ -10,5 +10,4 @@ dependencies = [
     "pandas",
     "dask",
     "pathos",
-    "tables"
 ]

src/mdevaluate/coordinates.py

@@ -261,7 +261,6 @@ class CoordinatesMap:
         self.frames = self.coordinates.frames
         self.atom_subset = self.coordinates.atom_subset
         self.function = function
-        self._slice = slice(None)
         if isinstance(function, partial):
             self._description = self.function.func.__name__
         else:

test/test_checksum.py

@@ -5,11 +5,11 @@ import numpy as np
 
 def test_checksum():
     salt = checksum.SALT
-    checksum.SALT = ""
+    checksum.SALT = ''
     assert checksum.checksum(1) == 304942582444936629325699363757435820077590259883
-    assert checksum.checksum("42") == checksum.checksum(42)
+    assert checksum.checksum('42') == checksum.checksum(42)
     cs1 = checksum.checksum(999)
-    checksum.SALT = "999"
+    checksum.SALT = '999'
     assert cs1 != checksum.checksum(999)
 
     a = np.array([1, 2, 3])
@@ -19,6 +19,7 @@ def test_checksum():
 
 
 def test_version():
+
     @checksum.version(1)
     def f1():
         pass

test/test_coordinates.py

@@ -7,7 +7,7 @@ from mdevaluate import coordinates
 
 @pytest.fixture
 def trajectory(request):
-    return mdevaluate.open(os.path.join(os.path.dirname(__file__), "data/water"))
+    return mdevaluate.open(os.path.join(os.path.dirname(__file__), 'data/water'))
 
 
 def test_coordinates_getitem(trajectory):

test/test_pbc.py

@@ -9,6 +9,6 @@ def test_pbc_diff():
     y = np.random.rand(10, 3)
     box = np.ones((3,))
 
-    assert pbc.pbc_diff(x, x, box) == approx(0)
+    assert (pbc.pbc_diff(x, x, box) == approx(0))
-    dxy = (pbc.pbc_diff(x, y, box) ** 2).sum(axis=1) ** 0.5
+    dxy = (pbc.pbc_diff(x, y, box)**2).sum(axis=1)**0.5
     assert (dxy <= 0.75**0.5).all()

test/test_utils.py

@@ -8,7 +8,7 @@ from mdevaluate import utils
 @pytest.fixture
 def logdata(request):
     xdata = np.logspace(-1, 3, 50)
-    ydata = np.exp(-((xdata) ** 0.7))
+    ydata = np.exp(- (xdata)**0.7)
     return xdata, ydata
 
 
@@ -18,16 +18,16 @@ def test_filon_fourier_transformation(logdata):
     xdata_zero = copy(xdata)
     xdata_zero[0] = 0
     _, filon = utils.filon_fourier_transformation(xdata_zero, ydata)
-    assert not np.isnan(filon).any(), "There are NaN values in the filon result!"
+    assert not np.isnan(filon).any(), 'There are NaN values in the filon result!'
 
     freqs = np.logspace(-4, 1)
     filon_freqs, filon_imag = utils.filon_fourier_transformation(
-        xdata, xdata, frequencies=freqs, derivative="linear", imag=True
+        xdata, xdata, frequencies=freqs, derivative='linear', imag=True
-    )
+        )
 
     assert (freqs == filon_freqs).all()
 
     freqs, filon_real = utils.filon_fourier_transformation(
-        xdata, xdata, frequencies=freqs, derivative="linear", imag=False
+        xdata, xdata, frequencies=freqs, derivative='linear', imag=False
-    )
+        )
     assert np.isclose(filon_imag.real, filon_real).all()