Added PyPI deployment workflow (#8)

* Added PyPI deployment workflow
* Updated installation instructions in docs + README
* Updated pyproject.toml

.github/workflows/deploy.yaml

@@ -0,0 +1,35 @@
+name: Build and upload to PyPi
+
+on:
+  push:
+    tags:
+      - "*"
+  release:
+    types:
+      - published
+
+jobs:
+  pypi_push:
+    environment: deploy
+    if: "github.repository == 'MDAnalysis/waterdynamics'"
+    name: Build, upload and test pure Python wheels
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: testpypi_deploy
+        uses: MDAnalysis/pypi-deployment@main
+        if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')
+        with:
+          token: ${{ secrets.TEST_PYPI_API_TOKEN }}
+          test_submission: true
+          test_deps: 'pytest MDAnalysisTests'
+          package_name: 'waterdynamics'
+
+      - name: pypi_deploy
+        uses: MDAnalysis/pypi-deployment@main
+        if: github.event_name == 'release' && github.event.action == 'published'
+        with:
+          token: ${{ secrets.PYPI_API_TOKEN }}
+          package_name: 'waterdynamics'

README.md

@@ -72,6 +72,16 @@ conda deactivate
 
 #### With pip
 
+##### Install from PyPI
+
+The latest release of waterdynamics is available on [PyPI](https://pypi.org/project/waterdynamics/) and can be installed with:
+
+```
+pip install waterdynamics
+```
+
+##### Install from source
+
 To build the package from source, run:
 
 ```

devtools/conda-envs/test_env.yaml

@@ -10,6 +10,8 @@ dependencies:
   # MDAnalysis
   - MDAnalysis
   - MDAnalysisTests
+  - numpy>=1.22.3
+
 
   # Testing
   - pytest

docs/source/getting_started.rst

@@ -6,10 +6,37 @@ This page details how to get started with waterdynamics.
 Installation
 ------------
 
-Water dynamics can be installed from source.
+PyPi
+~~~~
+
+The waterdyanmics package can be installed from PyPI with:
+
+.. code-block:: bash
+
+	pip install waterdynamics
+
+If you would like to test your installation, use the `test` optional dependencies and run the tests:
+
+.. code-block:: bash
+
+	pip install "waterdynamics[test]"
+	pytest --pyargs waterdynamics.tests
+
+From source
+~~~~~~~~~~~
+
+If you want the latest (non-release) version of waterdynamics, you should install the package from source.
 
 .. code-block:: bash
 
 	git clone https://github.com/MDAnalysis/waterdynamics
 	cd waterdynamics
-	pip install .
+	pip install .
+
+If you want to run tests on your installation, install the `test` dependencies and run the tests:
+
+.. code-block:: bash
+
+	pip install ".[test]"
+	pytest --pyargs waterdynamics.tests
+

pyproject.toml

@@ -19,6 +19,7 @@ readme = "README.md"
 requires-python = ">=3.9"
 dependencies = [
     "MDAnalysis>=2.0.0",
+    "numpy>=1.22.3",
 ]
 keywords = [
     "molecular simulations",
@@ -39,9 +40,9 @@ doc = [
     "sphinx_rtd_theme",
 ]
 
-# [project.urls]
-# source = "https://github.com/MDAnalysis/waterdynamics"
-# documentation = "https://waterdynamics.readthedocs.io"
+[project.urls]
+source = "https://github.com/MDAnalysis/waterdynamics"
+documentation = "https://mdanalysis.org/waterdynamics"
 
 [tool.pytest.ini_options]
 minversion = "6.0"