e3psi 0.3.1
Equivariant machine learning library for learning from electronic structures.
Requires Python: >=3.7
Keywords: machine learning,equivariant,electronic structure

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**Table of Contents**  *generated with [DocToc](https://github.com/thlorenz/doctoc)*

- [e3psi](#e3psi)
  - [About](#about)
  - [Development](#development)
    - [First things first](#first-things-first)
    - [Getting Started](#getting-started)
    - [Tests](#tests)
    - [Contributing](#contributing)

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# e3psi

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## About

Equivariant machine learning library for learning from electronic structures


## Development

### First things first

You can develop on Windows, GNU/Linux or Mac OS X. You need:

- [Python 3.6 and above](https://www.python.org/) and a python [**virtual environment**](https://realpython.com/python-virtual-environments-a-primer/).
- [Git](https://git-scm.com/)

### Getting Started
First, [fork](https://docs.github.com/en/free-pro-team@latest/github/getting-started-with-github/fork-a-repo) this repository, then fire up your command prompt and ...

1. Clone the forked repository
2. Navigate to the cloned project directory: `cd e3psi`
3. activate your python virtual environment and `pip install -r requirements.txt`.
4. `pre-commit install`
5. `pre-commit install --hook-type commit-msg`
6. `pre-commit run --all-files`

Now you can start working on the code.

### Tests

Simply run `pytest`. For more detailed output, including test coverage:

```sh
pytest -vv --cov=. --cov-report term-missing
```

### Contributing

If you would like to contribute to the project:

- if you're making code contributions, please try and write some tests to accompany your code, and ensure that the tests pass.
- commit your changes via `cz commit`. Follow the prompts. When you're done, `pre-commit` will be invoked to ensure that your contributions and commits follow defined conventions. See `pre-commit-config.yaml` for more details.
- your commit messages should follow the conventions described [here](https://www.conventionalcommits.org/en/v1.0.0/). Write your commit message in the imperative: "Fix bug" and not "Fixed bug" or "Fixes bug." This convention matches up with commit messages generated by commands like `git merge` and `git revert`.
Once you are done, please create a [pull request](https://docs.github.com/en/free-pro-team@latest/github/collaborating-with-issues-and-pull-requests/creating-a-pull-request).


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