add package build and upload to pypi for releases into ci/cd setup

.github/workflows/ci-pypi-deploy.yml

@@ -0,0 +1,24 @@
+name: package-release
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+     - main
+  release:
+    types:
+      - published
+
+jobs:
+  build:
+    name: build and upload release to pypi
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+      - uses: casperdcl/deploy-pypi@v2
+        with:
+          password: ${{ secrets.PYPI_TOKEN }}
+          pip: wheel -w dist/ --no-deps .
+          upload: ${{ github.event_name == 'release' && github.event.action == 'published' }}

CHANGELOG.md

@@ -17,6 +17,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - Add option to clamp output prediction using limits specified in config file [\#92](https://github.com/mllam/neural-lam/pull/92) @SimonKamuk
 
+- Add publication of releases to pypi.org. [\#71](https://github.com/mllam/neural-lam/pull/71) @leifdenby, @observingClouds
+
 ### Fixed
 - Only print on rank 0 to avoid duplicates of all print statements.
 [\#103](https://github.com/mllam/neural-lam/pull/103) @simonkamuk @sadamov

README.md

@@ -79,7 +79,15 @@ expects the most recent version of CUDA on your system.
 We cover all the installation options in our [github actions ci/cd
 setup](.github/workflows/) which you can use as a reference.
 
-## Using `pdm`
+### From pypi.org
+
+```
+python -m pip install neural_lam
+```
+
+### From source
+
+#### Using `pdm`
 
 1. Clone this repository and navigate to the root directory.
 2. Install `pdm` if you don't have it installed on your system (either with `pip install pdm` or [following the install instructions](https://pdm-project.org/latest/#installation)).
@@ -88,7 +96,7 @@ setup](.github/workflows/) which you can use as a reference.
 4. Install a specific version of `torch` with `pdm run python -m pip install torch --index-url https://download.pytorch.org/whl/cpu` for a CPU-only version or `pdm run python -m pip install torch --index-url https://download.pytorch.org/whl/cu111` for CUDA 11.1 support (you can find the correct URL for the variant you want on [PyTorch webpage](https://pytorch.org/get-started/locally/)).
 5. Install the dependencies with `pdm install` (by default this in include the). If you will be developing `neural-lam` we recommend to install the development dependencies with `pdm install --group dev`. By default `pdm` installs the `neural-lam` package in editable mode, so you can make changes to the code and see the effects immediately.
 
-## Using `pip`
+#### Using `pip`
 
 1. Clone this repository and navigate to the root directory.
 > If you are happy using the latest version of `torch` with GPU support (expecting the latest version of CUDA is installed on your system) you can skip to step 3.

pyproject.toml

@@ -10,6 +10,7 @@ authors = [
     { name = "Kasper Hintz", email = "kah@dmi.dk" },
     { name = "Erik Larsson", email = "erik.larsson@liu.se" },
 ]
+readme = "README.md"
 
 # PEP 621 project metadata
 # See https://www.python.org/dev/peps/pep-0621/