Merge pull request #369 from openforcefield/use-ghcr

Deprecate DockerHub and Anaconda.org use

Author: j-wags

.github/workflows/prod-envs-docker.yml

@@ -4,12 +4,6 @@
 name: Deployment - QCArchive Prod Docker Environments
 
 on:
-  # run once prod env deployments are in place
-  workflow_run:
-    workflows: ["Deployment - QCArchive Prod Environments"]
-    branches: [master]
-    types:
-      - completed
   workflow_dispatch:
 
 jobs:
@@ -22,6 +16,7 @@ jobs:
           - qcarchive-worker-openff-ani
           - qcarchive-worker-openff-openmm
           - qcarchive-worker-openff-psi4
+          - qcarchive-worker-openff-psi4-ddx
           - qcarchive-worker-openff-xtb
     steps:
       - name: Checkout code
@@ -33,7 +28,12 @@ jobs:
           GITHUB_TOKEN: ${{ secrets.GH_DANGERBOT_TOKEN_LIMITED }}
         with:
           abort-after-seconds: 60
-
+      - name: Log in to the Container registry
+        uses: docker/login-action@65b78e6e13532edd9afa3aa52ac7964289d1a9c1
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
       - name: Inject environment name into Dockerfile
         shell: bash
         env:
@@ -46,12 +46,9 @@ jobs:
             cat ${BUILD_DIR}/tmp/Dockerfile
 
       - name: Build and push Docker images
-        uses: docker/build-push-action@v1
+        uses: docker/build-push-action@v6
         with:
-          path: ./devtools/docker/qcarchive-worker-openff/tmp/
-          username: ${{ secrets.DOCKERHUB_USERNAME }}
-          password: ${{ secrets.DOCKERHUB_PASSWORD }}
-          repository: openforcefield/${{ matrix.env-name }}
-          add_git_labels: true
-          tag_with_ref: true
-          tag_with_sha: true
+          context: .
+          push: true
+          tags: ghcr.io/${{ github.repository }}:${{ matrix.env-name }}-latest
+          file: ./devtools/docker/qcarchive-worker-openff/tmp/Dockerfile

.github/workflows/prod-envs.yml

@@ -26,7 +26,7 @@ spec:
           operator: "Exists"
           effect: "NoSchedule"
       containers:
-      - image: "openforcefield/qcarchive-worker-openff-psi4:sha-7669e1b"
+      - image: "ghcr.io/openforcefield/qca-dataset-submission:qcarchive-worker-openff-psi4-latest"
         name: openff-pod
         resources:
           limits:

NRP/deployment_template.yaml

@@ -2,8 +2,7 @@ FROM condaforge/miniforge3
 
 SHELL ["/bin/bash", "-c"]
 
-RUN mamba install anaconda-client
-RUN mamba env create -n qcfractal openforcefield/${ENV_NAME}
+RUN mamba env create -n qcfractal -f https://raw.githubusercontent.com/openforcefield/qca-dataset-submission/use-ghcr/devtools/prod-envs/${ENV_NAME}.yaml
 
 RUN groupadd -g 999 qcfractal && \
     useradd -m -r -u 999 -g qcfractal qcfractal

devtools/docker/qcarchive-worker-openff/Dockerfile

@@ -4,18 +4,16 @@ This file contains production environments for OpenFF QCArchive manager deployme
 
 Once environments are uploaded, they can be created from anywhere using the following line:
 ```bash
-conda env create openforcefield/<env_name> -n <env_name>
+mamba env create -n <env_name> -f https://raw.githubusercontent.com/openforcefield/qca-dataset-submission/use-ghcr/devtools/prod-envs/qcarchive-worker-openff-psi4.yaml 
 ```
 
 To update an environment the current environment needs to be removed:
 ```bash
-conda env remove -n <env_name>
+mamba env remove -n <env_name>
 ```
 It should be noted that this does not remove the packages, and creating a new environment should be very quick
 as most required packages should already be installed.
 
-To upload an environment:
-```bash
-anaconda -t <api_token> upload --user openforcefield <env_file.yaml>
-```
+To modify an environment, open a pull request to this repository and modify these files directly. Newly started workers will immediately begin using the updated yamls. 
 
+To make new docker images, run the [Deployment - QCArchive Prod Docker Environments action](https://github.com/openforcefield/qca-dataset-submission/actions/workflows/prod-envs-docker.yml). The new images will be served at https://github.com/openforcefield/qca-dataset-submission/pkgs/container/qca-dataset-submission.  

devtools/prod-envs/README.md

@@ -0,0 +1,23 @@
+name: qcarchive-worker-openff-psi4
+channels:
+  - conda-forge/label/libint_dev
+  - conda-forge
+dependencies:
+  - python =3.10
+  - pip
+  - qcfractalcompute
+  - qcengine
+  - qcelemental
+
+  # QM calculations
+  - psi4
+  - pyddx 
+  - dftd3-python
+  - gcp-correction
+  - scipy
+    
+  # procedures
+  - geometric
+
+  - pip:
+    - basis_set_exchange

devtools/prod-envs/qcarchive-worker-openff-psi4-ddx.yaml

@@ -4,6 +4,7 @@ channels:
   - conda-forge
 dependencies:
   - python =3.10
+  - pip
   - qcfractalcompute =0.51
   - qcengine =0.29.0
   - qcelemental =0.27.1