Metadata-Version: 2.1
Name: agility
Version: 0.0.1
Summary: Molecular Dynamics analysis.py
Home-page: https://github.com/ab5424/agility
Author: Alexander Bonkowski
Author-email: alexander.bonkowski@rwth-aachen.de
License: MIT license
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
License-File: LICENSE

# Agility

**A**tomistic **G**rain Boundary and **I**nterface Uti**lity**.

## Installation

There are different ways to install `agility`. Choose what works best with your workflow.

### From source

To build from source, use

    pip install -r requirements.txt

    python setup.py build

    python setup.py install

### Using `pip`

    pip install agility

### Using `conda` 

    conda skeleton pypi agility

    conda build agility
    
    conda install --use-local agility

## Contributing

Any contributions or even questions about the code are welcome - please use the [Issue Tracker](https://github.com/ab5424/Auto-GaBi/issues) or [Pull Requests](https://github.com/ab5424/Auto-GaBi/pulls).

### Development

The development takes place on the `development` branch. Python 3.9 is the minimum requirement. Some backends (like ovito) currently do not support Python 3.10.

If you use VSCode, you might edit `settings.json` as follows:

  ```json
  "python.linting.flake8Enabled": true,
  "python.linting.flake8Args": ["--max-line-length=100", "--ignore=F841"],
  "python.linting.enabled": true,
  "python.linting.pylintEnabled": false,
  "python.linting.mypyEnabled": true,
  "python.linting.pycodestyleEnabled": false,
  "python.linting.pydocstyleEnabled": true,
  "python.formatting.provider": "black",
  "python.formatting.blackArgs": ["--line-length=100"],
  "python.sortImports.args": ["--profile", "black"],
  "[python]": {
      "editor.codeActionsOnSave": {
      "source.organizeImports": true
    },
  }
  ```

## Documentation

The user documentation will be written in python sphinx. The source files should be
stored in the `doc` directory.

## Run tests

After installation, in the home directory, use

```bash
% pytest
```




