How to add a blog post

Welcome!

The source for this blog may be found here.

Feel free to suggest a blog post on any topic you like. It could be a summary of a paper with code, computational tools or techniques that others might find useful, or a piece of outreach writing. Any length is absolutely fine. Remember to link to the original paper or software if you’re building on the work of others.

To add new posts, simply add a file in the _posts directory that follows the convention YYYY-MM-DD-name-of-post.markdown and includes the necessary front matter (see the first 5 lines of the source for this post).

You’ll find this post in the _posts directory. Download or copy the raw source of this post to get an idea about how it works and use it as a template for writing your own.

Once done, you can initialise a pull request to merge your changes, or simply send your post to DC.

To include an image in your post:

or link to it in the text.

Jekyll also offers powerful support for code snippets:

def _monopole_esp_one_charge(charge: float, dist: float) -> float:
    """
    Calculate the esp from a monopole at a given distance
    :param charge: charge at atom centre
    :param dist: distance from sample_coords to atom_coords
        (provided as argument to prevent repeated calculation)
    :return: monopole esp value
    """
    return (charge * ELECTRON_CHARGE * ELECTRON_CHARGE) / (
        4 * PI * VACUUM_PERMITTIVITY * dist
    )

How to find out more

Check out the Jekyll docs for more info on how to get the most out of Jekyll. File all bugs/feature requests at Jekyll’s GitHub repo. If you have questions, you can ask them on Jekyll Talk.