adding automatic publishing

.github/workflows/release.yaml

@@ -0,0 +1,30 @@
+name: Build distribution
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: "ubuntu-latest"
+
+    steps:
+      - name: Checkout source
+        uses: actions/checkout@v2
+
+      - name: Set up Python 3.7
+        uses: actions/setup-python@v1
+        with:
+          python-version: 3.7
+
+      - name: Install build dependencies
+        run: python -m pip install build wheel
+
+      - name: Build distributions
+        shell: bash -l {0}
+        run: python setup.py sdist bdist_wheel
+
+      - name: Publish package to PyPI
+        if: github.repository == 'ProLint/ufcc' && github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
+        uses: pypa/gh-action-pypi-publish@master
+        with:
+          user: __token__
+          password: ${{ secrets.pypi_password }}

README.md

@@ -2,6 +2,7 @@ Ultra-Fast Contacts Calculation (UFCC)
 =====================================
 
 [//]: # (Badges)
+[![PyPI](https://img.shields.io/pypi/v/ufcc?color=blue)](https://pypi.org/project/ufcc/)
 [![LICENSE](https://img.shields.io/badge/license-MIT-blue.svg)](https://opensource.org/)
 [![Powered by MDAnalysis](https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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)](https://www.mdanalysis.org)
 [![GitHub Actions Build Status](https://github.com/ProLint/ufcc/workflows/CI/badge.svg)](https://github.com/ProLint/ufcc/actions?query=workflow%3ACI)
@@ -10,24 +11,19 @@ Ultra-Fast Contacts Calculation (UFCC)
 
 
 
+
 The **Ultra-Fast Contact Calculation (UFCC)** tool calculates the distance-based contacts between two references using as input the trajectories of molecular dynamics simulations. This release of **ufcc** is done as a concept test covering only the analysis of lipid-protein interactions on the framework of the Canadian Chemistry Conference and Exhibition 2022, but it is thinked to also include other types of interactions in the future (i.e. protein-protein, ligand-protein and ligand-membrane interactions).
 
 Installation
 ============
 To install **ufcc** we highly recommend to create a new conda environment as follows:
 
 ``` bash
-   conda create -n ufcc 
+   conda create -n ufcc python=3.7 (or higher)
    conda activate ufcc
 ```
 
-Then you can install **ufcc** using the conda-forge channel:
-
-``` bash
-   conda install -c conda-forge ufcc
-```
-
-or via pip:
+Then you can install **ufcc** via pip:
 
 ``` bash
    pip install ufcc
@@ -40,26 +36,24 @@ Basic example:
 For serial contacts calculation:
 
 ``` python
+   from ufcc import UFCC
 
-      from ufcc import UFCC
-
-      target_system = UFCC('coordinates.gro', 'trajectory.xtc') 
+   target_system = UFCC('coordinates.gro', 'trajectory.xtc') 
 
-      target_system.contacts.compute()
-      target_system.contacts.count_contacts()
+   target_system.contacts.compute()
+   target_system.contacts.count_contacts()
 ```
       
 For parallel contacts calculation:
 
 ``` python
+   from ufcc import UFCC
 
-      from ufcc import UFCC
-
-      target_system = UFCC('coordinates.gro', 'trajectory.xtc') 
-      target.contacts.runner.backend = 'parallel'
-
-      target_system.contacts.compute()
-      target_system.contacts.count_contacts()
+   target_system = UFCC('coordinates.gro', 'trajectory.xtc') 
+   target.contacts.runner.backend = 'parallel'
+
+   target_system.contacts.compute()
+   target_system.contacts.count_contacts()
 ```
 
 You can find more details on how to use **ufcc** in the [documentation page](https://ufcc.readthedocs.io/en/latest/index.html).

docs/index.rst

@@ -6,12 +6,17 @@ Welcome to the UFCC's documentation!
 
 .. start-badges
 
+|pypi|
 |license|
 |mdanalysis|
 |actions|
 |codecov|
 |docs|
 
+.. |pypi| image:: https://img.shields.io/pypi/v/ufcc?color=blue
+     :alt: PyPI
+     :target: https://pypi.org/project/ufcc/
+
 .. |license| image:: https://img.shields.io/badge/license-MIT-blue.svg
     :alt: license
     :target: https://opensource.org/
@@ -49,13 +54,7 @@ To install **ufcc** we highly recommend to create a new conda environment as fol
    conda create -n ufcc python=3.7 (or hig)
    conda activate ufcc
 
-Then you can install **ufcc** using the conda-forge channel:
-
-.. code-block:: bash
-
-   conda install -c conda-forge ufcc
-
-or via pip:
+Then you can install **ufcc** via pip:
 
 .. code-block:: bash