atompack

A flexible Python library for atomic structure generation.

Installation

Download from PyPI

This is the best method for end users.

$ pip install atompack

Build from source

This is the best method for contributors or anyone who is interested in modifying the code.

1. Clone the source code with git:

$ git clone https://github.com/seatonullberg/atompack.git
$ cd atompack

2. Download the dependencies and install as editable:

This step can be done with either pipenv or pip. I recommend using pipenv. If you're not familiar with the benefits of using pipenv, find out more about it here: https://pipenv-fork.readthedocs.io/en/latest/.

For pipenv users:

$ pipenv install
$ pipenv install --dev

For pip users:

$ pip install -r requirements.txt
$ pip install -e . [dev]

Development

The project's Makefile adds a few targets to help out with common development tasks.

• make bench - Run the benchmark suite.
• make build - Generate distribution files in ./dist.
• make clean - Remove auto-generated files.
• make document - Build the documentation in ./docs.
• make format - Enforce preferred code style.
• make lint - Run static analysis checks.
• make publish - Upload distribution files to PyPI.
• make test - Run the unit test suite.