Add documentation

docs/src/references/fourier_convolution.rst

@@ -0,0 +1,4 @@
+.. automodule:: meshlode.fourier_convolution
+    :members:
+    :undoc-members:
+    :show-inheritance:

docs/src/references/index.rst

@@ -12,3 +12,5 @@ functions toegther you might take a look at the :ref:`userdoc-how-to` section.
     :maxdepth: 1
 
     calculators/index
+    fourier_convolution
+    mesh_interpolator

docs/src/references/mesh_interpolator.rst

@@ -0,0 +1,4 @@
+.. automodule:: meshlode.mesh_interpolator
+    :members:
+    :undoc-members:
+    :show-inheritance:

src/meshlode/fourier_convolution.py

@@ -60,14 +60,11 @@ def compute(self, mesh_values: torch.tensor, kernel_func, value_at_origin=None)
         :param mesh_values: torch.tensor of shape (n_channels, nx, ny, nz)
             The values of the density defined on a mesh.
         :param kernel_func: function
-            The kernel function takes k**2 as an argument and should
-            output the Fourier transform of the potential.
-            For the standard Ewald summation using the Coulomb potential 
-            of a Gaussian charge density:
-                G(k) = 4pi / k**2 * exp(-0.5*(sigma*k)**2)
-            and hence
-                kernel_func(x) = 4pi / x * exp(-0.5*sigma**2 * x)
-            since x=k**2.
+            The kernel function takes k**2 as an argument and should output the Fourier
+            transform of the potential. For the standard Ewald summation using the
+            Coulomb potential of a Gaussian charge density:
+            :math:`G(k) = 4pi / k**2 * exp(-0.5*(sigma*k)**2)` and hence
+            :math:`kernel_func(x) = 4pi / x * exp(-0.5*sigma**2 * x)` since x=k**2.
         :param value_at_origin: float
             For some kernel functions like the one above, the value
             at k=0 is singular. In such cases, it is possible to

tox.ini

@@ -10,6 +10,8 @@ lint_folders =
     "{toxinidir}/docs/src/" \
     "{toxinidir}/examples"
 
+[testenv]
+passenv = *
 
 [testenv:build]
 # builds the package and checks integrity