Development

Build the documentation locally

Build the documentation using:

pip install -e .[docs]  # install docs extra
cd docs/
make html  # build html documentation

After building, find the documentation in docs/build/html/index.html.

Sphinx cheat sheet

• Add code with syntax highlighting like this:

  def f(var):
      return "string"
  

• Write your mathematical formulae using LaTeX, in line \(\exp(-i2\pi)\) or displayed

  \[f(x) = \int_0^\infty \exp\left(\frac{x^2}{2}\right)\,dx\]

• You want to refer to a particular function or class? You can!

  class lammps_interface.structure_data.MolecularGraph(**kwargs)

  Contains all information relating a structure file to a fully described classical system.

  Important specific arguments for atomic nodes:

  • mass

  • force_field_type

  • charge

  • cartesian_coordinates

  • description {contains all information about electronic environment to make a decision on the final force_field_type}

  • hybridization [sp3, sp2, sp, aromatic]

  Important arguments for bond edges:

  • weight = 1

  • length

  • image_flag

  • force_field_type

• Check out the source of any page via the link in the bottom right corner.

reST source of this page:

Development
===========

Build the documentation locally
-------------------------------

Build the documentation using::

    pip install -e .[docs]  # install docs extra
    cd docs/
    make html  # build html documentation
    
After building, find the documentation in ``docs/build/html/index.html``.

Sphinx cheat sheet
------------------

  * Add code with syntax highlighting like this:

    .. code:: python

        def f(var):
            return "string"

  * Write your mathematical formulae using LaTeX,
    in line :math:`\exp(-i2\pi)` or displayed

    .. math:: f(x) = \int_0^\infty \exp\left(\frac{x^2}{2}\right)\,dx

  * You want to refer to a particular function or class? You can!

    .. autoclass:: lammps_interface.structure_data.MolecularGraph
       :noindex:

  * Check out the source of any page via the link
    in the bottom right corner.

|

reST source of this page:

.. literalinclude:: development.rst