Using improved version of Docker image

.github/workflows/docs.yml

@@ -9,7 +9,7 @@ on:
 jobs:
   build-docs:
     runs-on: ubuntu-latest
-    container: ghcr.io/ifilot/sphinx:v0.5.0
+    container: ghcr.io/ifilot/sphinx:v0.6.0
     steps:
     - uses: actions/checkout@v3
     - name: Build documentation

docs/community_guidelines.rst

@@ -4,11 +4,11 @@
 Community guidelines
 ********************
 
-* Contributions to :program:`PyQInt` are always welcome and appreciated. Before doing
+* Contributions to :program:`PyTessel` are always welcome and appreciated. Before doing
   so, please first read the `CONTRIBUTING <https://github.com/ifilot/pyqint/blob/master/CONTRIBUTING.md>`_
   guide.
 * For reporting issues or problems with the software, you are kindly invited to
   `to open a new issue on Github with the bug tag <https://github.com/ifilot/pyqint/issues/new?labels=bug>`_.
-* If you seek support in using :program:`PyQInt`, please
+* If you seek support in using :program:`PyTessel`, please
   `open an issue with the question tag <https://github.com/ifilot/pyqint/issues/new?labels=question>`_.
 * If you wish to contact the developers, please send an e-mail to i.a.w.filot@tue.nl.

docs/index.rst

@@ -1,15 +1,54 @@
 PyTessel: isosurface generation tool
 ====================================
 
-.. image:: https://img.shields.io/github/v/tag/ifilot/pytessel?label=version
-   :alt: GitHub tag (latest SemVer)
+.. image:: https://anaconda.org/ifilot/pytessel/badges/version.svg
+   :target: https://anaconda.org/ifilot/pytessel
+.. image:: https://img.shields.io/pypi/v/pytessel?color=green
+   :target: https://pypi.org/project/pytessel/
 .. image:: https://github.com/ifilot/pytessel/actions/workflows/build.yml/badge.svg
    :target: https://github.com/ifilot/pytessel/actions/workflows/build.yml
 .. image:: https://img.shields.io/badge/License-GPLv3-blue.svg
    :target: https://www.gnu.org/licenses/gpl-3.0
 
 :program:`PyTessel` is a Python package for building isosurfaces from 3D scalar
-fields.
+fields. It is originally designed to create isosurfaces of (molecular) orbitals
+and electron densities, but is agnotistic with respect to data input.
+
+To construct an isosurface, :program:`PyTessel` requires a scalar field and a
+description of the unit cell wherein the scalar field resides. A very succinct
+example of its operation is illustrated by the script below
+
+.. code:: python
+
+    from pytessel import PyTessel
+    import numpy as np
+
+    def main():
+        pytessel = PyTessel()
+
+        # generate some data
+        x = np.linspace(0, 10, 50)
+        # the grid is organized with z the slowest moving index and x the fastest moving index
+        grid = np.flipud(np.vstack(np.meshgrid(x, x, x, indexing='ij')).reshape(3,-1)).T
+
+        R = [5,5,5]
+        scalarfield = np.reshape(np.array([gaussian(r,R) for r in grid]), (len(x),len(x),len(x)))
+        unitcell = np.diag(np.ones(3) * 10.0)
+
+        vertices, normals, indices = pytessel.marching_cubes(scalarfield.flatten(), scalarfield.shape, unitcell.flatten(), 0.1)
+
+        pytessel.write_ply('test.ply', vertices, normals, indices)
+
+    def gaussian(r, R):
+        return np.exp(-(r-R).dot((r-R)))
+
+    if __name__ == '__main__':
+        main()
+
+The isosurface is represented by thee arrays, containing vertex coordinates,
+the normals at those vertices and a list of indices containing the polygons
+(here triangles) that compose the isosurface. :program:`PyTessel` offers the
+option to save the isosurface as a `.ply file <https://en.wikipedia.org/wiki/PLY_(file_format)>`_.
 
 :program:`PyTessel` has been developed at the Eindhoven University of Technology,
 Netherlands. :program:`PyTessel` and its development are hosted on `github