Installation

To install from Conda (recommended):

>> conda install -c conda-forge ase-notebook

To install from PyPi:

>> pip install ase-notebook

To install the development version:

>> git clone https://github.com/chrisjsewell/ase-notebook .
>> cd ase-notebook
>> pip install -e .
#>> pip install -e .[code_style,testing,docs] # install extras for more features

Development

Testing

The following will discover and run all unit test:

>> cd ase-notebook
>> pytest -v

Coding Style Requirements

The code style is tested using flake8, with the configuration set in .flake8, and black.

Installing with ase-notebook[code_style] makes the pre-commit package available, which will ensure these tests are passed by reformatting the code and testing for lint errors before submitting a commit. It can be set up by:

>> cd ase-notebook
>> pre-commit install

Optionally you can run black and flake8 separately:

>> black .
>> flake8 .

Editors like VS Code also have automatic code reformat utilities, which can check and adhere to this standard.

Documentation

The documentation can be created locally by:

>> cd ase-notebook/docs
>> make clean
>> make  # or make debug