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freud examples

Welcome to the freud example scripts. These Jupyter notebooks demonstrate how to utilize the functionality of freud. These notebooks may be launched interactively on Binder or downloaded and run on your own system.

git clone https://github.com/glotzerlab/freud-examples.git
cd freud-examples
jupyter notebook

See Notebook Basics and Running Code for tutorials on using Jupyter itself.

To test the notebooks and ensure that they all run, use:

python -m pytest -v --nbval --nbval-lax --ignore=archive/

freud-examples's People

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freud-examples's Issues

Test notebooks with nbval

@mikemhenry volunteered to help us out with testing our notebooks with nbval on PR #7. We should try and get that set up to confirm that our notebooks are running correctly. Such testing might also help us catch issues with our Binder environments if we can run the tests on CI with the appropriate environment created, but I'm not familiar enough with nbval to know how difficult that might be.

Update `order.Nematic` example

This is example needs to be re-done from scratch. The nematic order parameter class is both undergoing an API change for version 3, and as it is currently composed, it is also conceptually confusing and misleading.

LAMMPS notebook should use MDAnalysis reader

The example notebooks should demonstrate "best practices" such as using well-defined readers for common formats. Currently we're reading LAMMPS' .xyz output file with a manual parser built with NumPy. I would prefer to use a reader class from MDAnalysis since that is probably more robust for most trajectory formats.

RDF example notebook missing information

In the module_intros/density.RDF-AccumulateFluid.ipynb notebook, there is the following line:

The difference between accumulate (which should be called on a series of frames) and compute (meant for a single frame) is more striking for smaller bin sizes, which are statistically noisier.

However, the example in the cell below calls the same function for plotting RDFs defined in a previous cell, which does not feature any accumulate call. Is there a missing definition here, or just a change in how the compute method behaves?
As-is, it's a little confusing how to properly use this method going off of this doc, or how/whether accumulate should be used.

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