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# .coveragerc to control coverage.py | ||
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[run] | ||
omit = | ||
*__init__* | ||
*/usr/local/lib* | ||
*test* | ||
*_version | ||
*versioneer | ||
*setup* | ||
*examples/* | ||
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[report] | ||
omit = | ||
*__init__* | ||
*/usr/local/lib* | ||
*test* | ||
*_version* | ||
*versioneer* | ||
*setup* | ||
*examples/* |
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{ | ||
"template": "https://github.com/cheminfo-py/cheminfo-webservice-cookiecutter", | ||
"commit": "381c11be121f7691e3bda5bd116a32ea36794d89", | ||
"context": { | ||
"cookiecutter": { | ||
"project_name": "xtb-service", | ||
"repo_name": "xtb-service", | ||
"first_module_name": "xtb-service", | ||
"author_name": "Kevin Jablonka", | ||
"author_email": "kevin.jablonka@epfl.ch", | ||
"description": "webservice providing xtb calculations", | ||
"_cheminfo_cc_version": 0.1, | ||
"_template": "https://github.com/cheminfo-py/cheminfo-webservice-cookiecutter" | ||
} | ||
}, | ||
"directory": null | ||
} |
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PORT=40129 | ||
TIMEOUT=200 | ||
WORKERS=1 | ||
OMP_NUM_THREADS=1 | ||
OMP_NUM_THREADS=1,1 | ||
PORT=8051 | ||
TIMEOUT=30 |
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section_regexps = [ | ||
( | ||
'BREAKING', [r'^BREAKING'] | ||
), | ||
('New', [ | ||
r'^feat', | ||
]), | ||
('Changes', [ | ||
r'^chore', | ||
]), | ||
('Fix', [ | ||
r'^fix', | ||
]), | ||
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('Other', None ## Match all lines | ||
), | ||
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] | ||
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tag_filter_regexp = r'^v[0-9]+\.[0-9]+(\.[0-9]+)?' |
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## Expected Behavior | ||
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## Actual Behavior | ||
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## Steps to Reproduce the Problem | ||
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1. | ||
2. | ||
3. | ||
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## Specifications | ||
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- Version: | ||
- Platform: | ||
- Subsystem: |
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## Types of changes | ||
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<!--- What types of changes does your code introduce? Put an `x` in all the boxes that apply: --> | ||
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- [ ] Bug fix (non-breaking change which fixes an issue) | ||
- [ ] New feature (non-breaking change which adds functionality) | ||
- [ ] Breaking change (fix or feature that would cause existing functionality to change) | ||
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## Actions | ||
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- [ ] My change requires a change to the documentation. | ||
- [ ] I have updated the documentation accordingly. | ||
- [ ] I have added tests to cover my changes. | ||
- [ ] All new and existing tests passed. |
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name: Docker | ||
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on: | ||
push: | ||
# Publish `master` as Docker `latest` image. | ||
branches: | ||
- master | ||
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# Publish `v1.2.3` tags as releases. | ||
tags: | ||
- v* | ||
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# Run tests for any PRs. | ||
pull_request: | ||
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env: | ||
# TODO: Change variable to your image's name. | ||
IMAGE_NAME: xtb-service | ||
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jobs: | ||
# Run tests. | ||
# See also https://docs.docker.com/docker-hub/builds/automated-testing/ | ||
test: | ||
runs-on: ubuntu-latest | ||
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steps: | ||
- uses: actions/checkout@v2 | ||
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- name: Run tests | ||
run: | | ||
if [ -f docker-compose.test.yml ]; then | ||
docker-compose --file docker-compose.test.yml build | ||
docker-compose --file docker-compose.test.yml run sut | ||
else | ||
docker build . --file Dockerfile | ||
fi | ||
# Push image to GitHub Packages. | ||
# See also https://docs.docker.com/docker-hub/builds/ | ||
push: | ||
# Ensure test job passes before pushing image. | ||
needs: test | ||
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runs-on: ubuntu-latest | ||
if: github.event_name == 'push' | ||
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steps: | ||
- uses: actions/checkout@v2 | ||
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- name: Build image | ||
run: docker build . --file Dockerfile --tag $IMAGE_NAME | ||
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- name: Log into GitHub Container Registry | ||
# TODO: Create a PAT with `read:packages` and `write:packages` scopes and save it as an Actions secret `CR_PAT` | ||
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run: echo "${{ secrets.CR_PAT }}" | docker login https://ghcr.io -u ${{ github.actor }} --password-stdin | ||
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- name: Push image to GitHub Container Registry | ||
run: | | ||
IMAGE_ID=ghcr.io/${{ github.repository_owner }}/$IMAGE_NAME | ||
# Change all uppercase to lowercase | ||
IMAGE_ID=$(echo $IMAGE_ID | tr '[A-Z]' '[a-z]') | ||
# Strip git ref prefix from version | ||
VERSION=$(echo "${{ github.ref }}" | sed -e 's,.*/\(.*\),\1,') | ||
# Strip "v" prefix from tag name | ||
[[ "${{ github.ref }}" == "refs/tags/"* ]] && VERSION=$(echo $VERSION | sed -e 's/^v//') | ||
# Use Docker `latest` tag convention | ||
[ "$VERSION" == "master" ] && VERSION=latest | ||
echo IMAGE_ID=$IMAGE_ID | ||
echo VERSION=$VERSION | ||
docker tag $IMAGE_NAME $IMAGE_ID:$VERSION | ||
docker push $IMAGE_ID:$VERSION |
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# This workflow will install Python dependencies, run tests and lint with a variety of Python versions | ||
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | ||
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name: Python package | ||
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on: | ||
pull_request: | ||
branches: [main] | ||
push: | ||
branches: [main] | ||
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jobs: | ||
build: | ||
strategy: | ||
matrix: | ||
os: [ubuntu-latest] | ||
python-version: [3.7, 3.8] | ||
runs-on: ${{ matrix.os }} | ||
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steps: | ||
- uses: actions/checkout@v2 | ||
- name: Set up Python ${{ matrix.python-version }} | ||
uses: actions/setup-python@v2 | ||
with: | ||
python-version: ${{ matrix.python-version }} | ||
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- name: Setup conda | ||
uses: s-weigand/setup-conda@v1 | ||
with: | ||
update-conda: true | ||
python-version: ${{ matrix.python-version }} | ||
conda-channels: anaconda, conda-forge | ||
- name: Install dependencies | ||
run: | | ||
conda install rdkit -c rdkit -y | ||
conda install xtb-python -c conda-forge -y | ||
pip install -r requirements.txt | ||
pip install pytest | ||
- name: Test with pytest | ||
run: | | ||
pytest test/simulation_regtest.py | ||
pytest test/test_api.py |
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on: | ||
push: | ||
branches: | ||
- master | ||
name: release-please | ||
jobs: | ||
release-please: | ||
runs-on: ubuntu-latest | ||
steps: | ||
- uses: GoogleCloudPlatform/release-please-action@v2.6.0 | ||
with: | ||
token: ${{ secrets.GITHUB_TOKEN }} | ||
release-type: python | ||
package-name: xtbservice |
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name: Docker Image Build CI | ||
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on: [push] | ||
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jobs: | ||
build: | ||
runs-on: ubuntu-latest | ||
env: | ||
timeout: 200 | ||
steps: | ||
- uses: actions/checkout@v1 | ||
- name: Build the Docker image | ||
run: pip3 install requests[security] && ./build_docker.sh | ||
- name: start the docker image | ||
run: ./run_docker.sh && sleep 10s | ||
- name: run the test | ||
run: cd test && python3 docker_test.py | ||
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