A flexible Python library for atomic structure generation.
Download from PyPI
This is the best method for end users.
$ pip install atompack
This is the best method for contributors or anyone who is interested in modifying the code.
$ git clone https://github.com/seatonullberg/atompack.git
$ cd atompack
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]
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.