add Dockerfile (#18)

* add Dockerfile

* fix bug in working dir

* change dflow version to latest

* change name space of dflow

* add workflow for publishing at dockerhub

* publish by deepmodeling

Co-authored-by: Han Wang <[email protected]>

.github/workflows/pub-docker.yml

@@ -0,0 +1,42 @@
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Publish Docker image
+
+on:
+  release:
+    types: [published]
+  push:
+    branches:
+      - 'master'
+
+jobs:
+  push_to_registry:
+    if: github.repository_owner == 'deepmodeling'
+    name: Push Docker image to Docker Hub
+    runs-on: ubuntu-latest
+    steps:
+      - name: Check out the repo
+        uses: actions/checkout@v3
+
+      - name: Log in to Docker Hub
+        uses: docker/login-action@f054a8b539a109f9f41c372932f1ae047eff08c9
+        with:
+          username: ${{ secrets.DOCKER_USERNAME }}
+          password: ${{ secrets.DOCKER_PASSWORD }}
+
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38
+        with:
+          images: dptechnology/dpgen2
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc
+        with:
+          context: .
+          push: true
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}

Dockerfile

@@ -0,0 +1,7 @@
+FROM dptechnology/dflow:latest
+
+WORKDIR /data/dpgen2
+ADD requirements.txt ./
+RUN pip install -r requirements.txt
+COPY ./ ./
+RUN pip install .