exomole 1.1.0

A package for parsing and validation of Exomol Database data files

Meet ExoMole, a creature that feeds on data and meta-data files of the ExoMol database. ExoMole package provides code for parsing, validation and access to the ExoMol meta-data and data either from local file system or over the ExoMol public API defined in the database release paper.

The code in the package is organised into several modules. The read_all and read_def modules contain functionality for parsing, validation and analysis of the ExoMole’s .all and .def meta-data files, while the read_data module groups functionality for reading and validating the .states and .trans data files.

Installation:

The exomole package can be installed either from PyPI

python3 -m pip install exomole

or from the GitHub page

python3 -m pip install git+https://github.com/hanicinecm/exomole.git

or from the source by navigating to the project root directory and running

python3 -m pip install .

For Developers:

It goes without saying that any development should be done in a clean virtual environment. After cloning or forking the project from its GitHub page, exomole can be installed into the virtual environment in the editable mode by running

pip install -e .[dev]

The [dev] extra installs (apart from the package dependencies) also several development-related packages, such as pytest, black, tox or ipython. The tests can then be executed by running (from the project root directory)

pytest --cov --doctest-modules

The project does not have the requirements.txt file by design, as all the package dependencies are rather handled by the setup.py. The package therefore needs to be installed locally to run the tests, which grants the testing process another layer of usefulness.

Docstrings in the project adhere to the numpydoc styling. The project code is formatted by black. Always make sure to format your code before submitting a pull request, by running black on all your python files.