Metadata-Version: 2.4
Name: amberflow
Version: 0.6.0
Summary: Python workflow to run Free Energy calculations
Project-URL: Documentation, https://github.com/pgbarletta/amberflow#readme
Project-URL: Issues, https://github.com/pgbarletta/amberflow/issues
Project-URL: Source, https://github.com/pgbarletta/amberflow
Author-email: pgbarletta <pbarletta@gmail.com>
License-Expression: MIT
License-File: LICENSE.txt
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
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Description-Content-Type: text/x-rst

=========
amberflow
=========


.. image:: https://img.shields.io/pypi/v/amberflow.svg
        :target: https://pypi.python.org/pypi/amberflow

.. image:: https://readthedocs.org/projects/locuaz/badge/?version=latest
        :target: https://locuaz.readthedocs.io/en/latest/?version=latest
        :alt: Documentation Status

.. image:: https://zenodo.org/badge/502907107.svg
        :target: https://zenodo.org/doi/10.5281/zenodo.10937388


* Free software: MIT license
* Documentation: not yet publicly available.

Documentation
-------------

If you just want to check the documentation, it's currentl being hosted on
chardonnay. Just forward it using ``ssh``::

    ssh -L 8888:127.0.0.1:8000 yorkgroup@chardonnay.rutgers.edu

And then go to ``localhost:8888`` on your browser.

Install
--------

Clone this repo::

    git clone git@github.com:/pgbarletta/amberflow

Change dir into the project and create conda environment::
   
    mamba env create -f conda/dev_environment.yaml

Install this project::
   
    git clone git@github.com:/pgbarletta/amberflow

Build it in editable mode using pip::

    pip install -e .

Build the documentation::

    sphinx-build -b html docs/source/ docs/build/html/

Access the docs locally on your browser::

    PATH/amberflow/docs/build/html/index.html


Development
------------

To release a new version, just tag the main brand and push::

    git tag 0.2.8
    git push --tags
