django-valem

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Introduction to Django-Valem

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Django-Valem is a collection of Django apps defining data models for parsing, validation, manipulation and interpretation of chemical reactions, formulas, and quantum states. The django-valem apps package is based around PyValem_.

Installation:

The django-valem apps can be installed either from PyPI_ using pip

.. code-block:: bash

python3 -m pip install django-valem

or from the source by running from the project source directory

.. code-block:: bash

python3 -m pip install .

Configuration:

The django-valem apps can be added to any Django project by adding the following apps into the INSTALLED_APPS list in the settings.py of the project:

.. code-block:: python

INSTALLED_APPS = [
    ...

    "rp",  # App handling species and their states
    "rxn",  # App handling chemical reactions between species (rp.RP instances)
    "ds",  # App handling datasets attached to rxn.Reaction instances
    "refs",  # App handling references for ds.ReactionDataSet subclasses instances
]

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, django-valem might be installed into the virtual environment in editable mode with

.. code-block:: bash

pip install -e .[dev]

or on zsh:

.. code-block:: zsh

pip install -e .'[dev]'

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

.. code-block:: bash

python runtests.py

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

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, or black . from the project source directory.

If the rp.models.py, or rxn.models.py are changed, the makemigrations.py script needs to be run to make migrations for the apps, before the apps are pushed to master, or published to PyPI.

.. _GitHub: https://github.com/xnx/django-valem .. _PyPI: https://pypi.org/project/django-valem .. _PyValem: https://github.com/xnx/pyvalem