semvec/pypi-packages huggingface dataset:
pyskf 0.1.dev0
Python scaffolding project
Requires Python: >=3.10

======
Py-Skf
======

Copyright (c) 2023 Jérémie DECOCK (www.jdhp.org)

* Web site: http://www.jdhp.org/software_en.html#pyskf
* Online documentation: https://jdhp-dev.gitlab.io/pyskf
* Examples: https://jdhp-dev.gitlab.io/pyskf/gallery/

* Notebooks: https://gitlab.com/jdhp-dev/pyskf-notebooks
* Source code: https://gitlab.com/jdhp-dev/pyskf
* Issue tracker: https://gitlab.com/jdhp-dev/pyskf/issues
* Pytest code coverage: https://jdhp-dev.gitlab.io/pyskf/htmlcov/index.html
* Py-Skf on PyPI: https://pypi.org/project/pyskf


Description
===========

Python scaffolding project

Note:

    This project is still in beta stage, so the API is not finalized yet.


Dependencies
============

C.f. requirements.txt


.. _install:

Installation (development environment)
======================================

Posix (Linux, MacOSX, WSL, ...)
-------------------------------

From the Py-Skf source code::

    conda deactivate         # Only if you use Anaconda...
    python3 -m venv env
    source env/bin/activate
    python3 -m pip install --upgrade pip
    python3 -m pip install -r requirements-dev.txt


Windows
-------

From the Py-Skf source code::

    conda deactivate         # Only if you use Anaconda...
    python3 -m venv env
    env\Scripts\activate.bat
    python3 -m pip install --upgrade pip
    python3 -m pip install -r requirements-dev.txt


Installation (production environment)
=====================================

::

    python3 -m pip install --no-cache-dir "pyskf @ git+ssh://git@gitlab.com/jdhp-dev/pyskf.git"


Documentation
=============

* Online documentation: https://jdhp-dev.gitlab.io/pyskf
* API documentation: https://jdhp-dev.gitlab.io/pyskf/api.html


Example usage
=============

* Examples: https://jdhp-dev.gitlab.io/pyskf/gallery/


Build and run the Python Docker image
=====================================

Build the docker image
----------------------

From the Py-Skf source code::

    docker build -t pyskf:latest .

Run unit tests from the docker container
----------------------------------------

From the Py-Skf source code::

    docker run pyskf pytest

Run an example from the docker container
----------------------------------------

From the Py-Skf source code::

    docker run pyskf python3 /app/examples/hello.py


Bug reports
===========

To search for bugs or report them, please use the Py-Skf Bug Tracker at:

    https://gitlab.com/jdhp-dev/pyskf/issues


License
=======

This project is provided under the terms and conditions of the `MIT License`_.


.. _MIT License: http://opensource.org/licenses/MIT
.. _command prompt: https://en.wikipedia.org/wiki/Cmd.exe