pengwann 0.5.2
Computation of chemical bonding descriptors from Wannier functions
Requires Python: >=3.10

![The pengWann logo: a purple penguin.](https://github.com/PatrickJTaylor/pengWann/raw/main/docs/_static/logo.svg)

(technically pronounced *peng-van*, but some pronounce `numpy` as *num-pee* rather than *num-pie*, so who really knows?)

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A lightweight Python package for computing descriptors of chemical bonding and local electronic structure from Wannier functions.

<p align="center">
  <picture align="center">
    <source media="(prefers-color-scheme: dark)" srcset="https://github.com/PatrickJTaylor/pengWann/raw/main/docs/_static/example_outputs.svg">
    <source media="(prefers-color-scheme: light)" srcset="https://github.com/PatrickJTaylor/pengWann/raw/main/docs/_static/example_outputs_light.svg">
    <img alt="A handful of example outputs from pengWann as applied to rutile.", src="https://github.com/PatrickJTaylor/pengWann/raw/main/docs/_static/example_outputs.svg">
  </picture>
</p>

<p align="center">
  <small>
  A handful of example outputs from <code>pengwann</code> as applied to rutile.
  The colour-coded numbers next to the crystal structure are Löwdin-style charges computed for Ti (blue) and O (red).
  </small>
</p>

**Core features:**

- 📖 Read [Wannier90](https://wannier.org/) output files
- 🔎 Identify interatomic and on-site interactions in terms of atom-assigned Wannier functions
- 💻 Compute in parallel:
  - The Wannier orbital Hamilton population (WOHP)
  - The Wannier orbital bond index (WOBI)
  - The Wannier-projected density of states (pDOS)
  - Orbital and k-resolved implementations of all of the above
- 📈 Integrate descriptors to derive:
  - Löwdin-style populations and charges
  - Measures of bond strength and bond order

`pengwann` replicates the core functionality of [LOBSTER](http://www.cohp.de/) but uses Wannier functions rather than pre-defined atomic or pseudo-atomic orbitals as a local basis in which to express the Hamiltonian and the density matrix.
A Wannier basis is advantageous in that, when derived from energetically isolated bands, [the spilling factor is strictly 0](https://pengwann.readthedocs.io/en/latest/methodology.html#the-spilling-factor).

For further details regarding detailed methodology, functionality and examples, see the [documentation](https://pengwann.readthedocs.io/).

## Getting started 🚀

### Installation 🐧

The latest tagged release of `pengwann` is `pip`-installable as:

```shell
pip install pengwann
```

Similarly, if you are using a `conda` environment, the latest tagged release is `conda`-installable as:

```shell
conda install -c conda-forge pengwann
```

Alternatively, to install the current development build, you can build from source with:

```shell
pip install git+https://github.com/PatrickJTaylor/pengwann.git
```

Note that building `pengwann` from source entails compiling a small Rust extension, meaning that a suitable version of the Rust compiler must be available on the host machine.
For more details regarding installation and platform support, see the full [installation guide](https://pengwann.readthedocs.io/en/latest/installation.html) in the docs.

### Basic usage 📝

For a quick run through of the basics, see the first example in the docs on [computing bonding descriptors in diamond](https://pengwann.readthedocs.io/en/latest/examples/diamond/basics.html).

All of the [example notebooks](https://pengwann.readthedocs.io/en/latest/examples.html) discussed in the documentation are also available for local execution under [docs/examples](https://github.com/PatrickJTaylor/pengWann/blob/main/docs/examples) should you wish to play around with some sample workflows and their associated data.

## Support 🤝

### Getting help 👋

If you're having problems using `pengwann` and the [docs](https://pengwann.readthedocs.io/) do not provide a solution, feel free to open a [discussion](https://github.com/PatrickJTaylor/pengWann/discussions) and we will endeavour to get back to you as soon as possible.

### Bugs 🐛

If you think you have found a bug in `pengwann`, please create an [issue](https://github.com/PatrickJTaylor/pengWann/issues) and let us know!

### Contributing 🛠

Contributions to `pengwann` via [pull request](https://github.com/PatrickJTaylor/pengWann/pulls) are **very welcome**, whether the changes are big or small!
See the [contributing guide](https://github.com/PatrickJTaylor/pengWann/blob/main/docs/CONTRIBUTING.md) for more details.

## Acknowledgements 📣

The development of `pengwann` was initially inspired by [WOBSTER](https://github.com/Chengcheng-Xiao/WOBSTER), which in turn drew inspiration from previous work on using Wannier functions for population analysis[^1].

[^1]: S. Kundu et al., Population analysis with Wannier orbitals, In: *J. Chem. Phys.* 154 (10 2021), p. 104111