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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,99 @@ | ||
| name: build | ||
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| on: | ||
| push: | ||
| branches: [ main ] | ||
| # Run when container or environment is changed | ||
| paths: | ||
| - containers/dockerfile_cpu | ||
| - environment.yml | ||
| # Allows workflow to be manually triggered | ||
| workflow_dispatch: | ||
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| defaults: | ||
| run: | ||
| shell: bash -l {0} | ||
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| env: | ||
| REGISTRY: ghcr.io | ||
| IMAGE_NAME: cmelab/grits | ||
| DOCKERFILE: containers/dockerfile_cpu | ||
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| jobs: | ||
| build: | ||
| runs-on: ubuntu-latest | ||
| permissions: | ||
| contents: read | ||
| packages: write | ||
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| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@main | ||
| with: | ||
| fetch-depth: 0 | ||
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| - name: Get Latest Version | ||
| id: latest-version | ||
| run: | | ||
| LATEST_TAG=$(git describe --tags $(git rev-list --tags --max-count=1)) | ||
| echo $LATEST_TAG | ||
| echo "LATEST_TAG=$LATEST_TAG" >> $GITHUB_OUTPUT | ||
| # slice off the v, ie v0.7.2 -> 0.7.2 | ||
| VERSION=${LATEST_TAG:1} | ||
| echo $VERSION | ||
| echo "VERSION=$VERSION" >> $GITHUB_OUTPUT | ||
| - name: Print Latest Version | ||
| run: echo ${{ steps.latest-version.outputs.VERSION }} | ||
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| - name: Create fully qualified image registry path | ||
| id: fqirp | ||
| run: | | ||
| FQIRP=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:${{ steps.latest-version.outputs.VERSION }} | ||
| echo "FQIRP=$FQIRP" >> $GITHUB_OUTPUT | ||
| - name: Print FQIRP | ||
| run: echo ${{ steps.fqirp.outputs.FQIRP }} | ||
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| - name: Login to GitHub Container Registry | ||
| uses: docker/login-action@v1 | ||
| with: | ||
| registry: ${{ env.REGISTRY }} | ||
| username: ${{ github.actor }} | ||
| password: ${{ secrets.GITHUB_TOKEN }} | ||
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| - name: Extract metadata (tags, labels) for Docker | ||
| id: meta | ||
| uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38 | ||
| with: | ||
| images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }} | ||
| tags: | | ||
| type=semver,pattern={{version}},prefix=v | ||
| ${{ steps.latest-version.outputs.VERSION }} | ||
| - name: Build Docker Image | ||
| uses: docker/build-push-action@v4 | ||
| with: | ||
| context: . | ||
| file: ${{ env.DOCKERFILE }} | ||
| load: true | ||
| push: false | ||
| tags: ${{ steps.meta.outputs.tags }} | ||
| labels: ${{ steps.meta.outputs.labels }} | ||
| build-args: | | ||
| VERSION=${{ steps.latest-version.outputs.VERSION }} | ||
| - name: Test image | ||
| run: | | ||
| docker run --rm ${{ steps.fqirp.outputs.FQIRP }} python -c "import grits; print(grits.__version__)" | ||
| - name: Push Docker image | ||
| uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc | ||
| with: | ||
| context: . | ||
| file: ${{ env.DOCKERFILE }} | ||
| push: ${{ github.event_name == 'workflow_dispatch' }} | ||
| tags: ${{ steps.meta.outputs.tags }} | ||
| labels: ${{ steps.meta.outputs.labels }} | ||
| build-args: | | ||
| VERSION=${{ steps.latest-version.outputs.VERSION }} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,22 +1,12 @@ | ||
| FROM mambaorg/micromamba:0.15.2 | ||
| FROM mambaorg/micromamba:1.4.1 | ||
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| COPY --chown=micromamba:micromamba environment.yml /tmp/env.yml | ||
| ARG VERSION | ||
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| RUN micromamba install -y -n base -f /tmp/env.yml && \ | ||
| micromamba clean --all --yes | ||
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| COPY grits/ /tmp/grits/ | ||
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| COPY setup.py /tmp/ | ||
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| RUN ls -la /tmp | ||
| ENV PYTHONUNBUFFERED=1 | ||
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| RUN python -m pip install /tmp | ||
| COPY --chown=$MAMBA_USER:$MAMBA_USER environment.yml /tmp/env.yml | ||
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| RUN pytest -vx | ||
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| USER root | ||
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| RUN rm -r /tmp/* | ||
| RUN micromamba install -y -n base "grits==$VERSION" -f /tmp/env.yml && \ | ||
| micromamba clean --all --yes | ||
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| RUN python -c "import grits" | ||
| ARG MAMBA_DOCKERFILE_ACTIVATE=1 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,6 +1,42 @@ | ||
| [build-system] | ||
| requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"] | ||
| requires = ["setuptools>=61.2", "versioningit"] | ||
| build-backend = "setuptools.build_meta" | ||
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| [tool.setuptools_scm] | ||
| write_to = "grits/__version__.py" | ||
| [project] | ||
| name = "grits" | ||
| description = "A toolkit for working with coarse-grained systems" | ||
| readme = "README.md" | ||
| authors = [{name = "Jenny Fothergill", email = "jennyfothergill@boisestate.edu"}] | ||
| license= {text = "GPLv3"} | ||
| classifiers=[ | ||
| "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", | ||
| "Programming Language :: Python", | ||
| "Programming Language :: Python :: 3", | ||
| ] | ||
| urls = {Homepage = "https://github.com/cmelab/grits"} | ||
| requires-python = ">=3.8" | ||
| dynamic = ["version"] | ||
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| [tool.setuptools] | ||
| zip-safe = false | ||
| include-package-data = true | ||
| license-files = ["LICENSE"] | ||
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| [tool.setuptools.packages] | ||
| find = {namespaces = false} | ||
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| [tool.setuptools.package-data] | ||
| grits = ['"./compounds/*"'] | ||
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| [tool.versioningit] | ||
| default-version = "1+unknown" | ||
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| [tool.versioningit.format] | ||
| distance = "{base_version}+{distance}.{vcs}{rev}" | ||
| dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" | ||
| distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" | ||
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| [tool.versioningit.vcs] | ||
| method = "git" | ||
| match = ["*"] | ||
| default-tag = "0.0.0" |
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