Add Dockerfile and Docker publish workflow (#61)

* Add Dockerfile and Docker publish workflow

* Bump version to 2.2.7

.github/workflows/docker-publish.yml

@@ -0,0 +1,48 @@
+#
+name: Create and publish a Docker image
+
+on:
+  push:
+    # run only against tags
+    tags:
+      - "*"
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: ${{ github.repository }}
+
+# There is a single job in this workflow. It's configured to run on the latest available version of Ubuntu.
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    # Sets the permissions granted to the `GITHUB_TOKEN` for the actions in this job.
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      # Uses the `docker/login-action` action to log in to the Container registry registry using the account and password that will publish the packages. Once published, the packages are scoped to the account defined here.
+      - name: Log in to the Container registry
+        uses: docker/login-action@v3
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      # This step uses [docker/metadata-action](https://github.com/docker/metadata-action#about) to extract tags and labels that will be applied to the specified image. The `id` "meta" allows the output of this step to be referenced in a subsequent step. The `images` value provides the base name for the tags and labels.
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}
+
+      - name: Build and push
+        uses: docker/build-push-action@v5
+        with:
+          context: .
+          push: ${{ github.event_name != 'pull_request' }}
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}

Dockerfile

@@ -0,0 +1,8 @@
+#==============================================================================================
+FROM python:3.11
+WORKDIR /opt/software
+COPY . .
+RUN pip install .
+WORKDIR /data
+ENTRYPOINT [ "fandas" ]
+#==============================================================================================

setup.py

@@ -3,7 +3,7 @@
 setup(
     name="FANDAS",
     license="Apache License 2.0",
-    version="2.2.6",
+    version="2.2.7",
     author="Siddarth Narasimhan, Rodrigo Honorato",
     description="Fast Analysis of multidimensional NMR DAta Sets",
     author_email="",

src/fandas/version.py

@@ -1,2 +1,2 @@
-VERSION = "2.2.6"
+VERSION = "2.2.7"
 v_major, v_minor, v_patch = VERSION.split(".")