<!-- START doctoc generated TOC please keep comment here to allow auto update -->
<!-- DON'T EDIT THIS SECTION, INSTEAD RE-RUN doctoc TO UPDATE -->
**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)
<!-- END doctoc generated TOC please keep comment here to allow auto update -->
# e3psi
[](https://python3statement.org/#sections50-why)
[](https://circleci.com/gh/muhrin/e3psi/tree/master)
[](https://coveralls.io/github/muhrin/e3psi)
[](https://github.com/psf/black)
[](http://commitizen.github.io/cz-cli/)
[](https://github.com/PyCQA/bandit)
[](https://deepsource.io/gh/muhrin/e3psi/?ref=repository-badge)
[](https://dependabot.com/)
[](https://requires.io/github/muhrin/e3psi/requirements/?branch=master)
## 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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