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Skeleton of README details #183

Skeleton of README details

Skeleton of README details #183

Workflow file for this run

name: CI
# Controls when the workflow will run
on:
# Triggers the workflow on push or pull request events but only for the main branch
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * *"
# A workflow run is made up of one or more jobs that can run sequentially or in parallel
jobs:
test:
if: github.event.pull_request.draft == false
name: Unit-Test (${{ matrix.os }}, Python ${{ matrix.python-version }})
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: ["ubuntu-latest", "macOs-latest"]
python-version: ["3.9", "3.10"]
defaults:
run:
shell: bash -l {0}
steps:
- name: Checkout Branch / Pull Request
uses: actions/checkout@v3
- name: Install Mamba
uses: mamba-org/setup-micromamba@v1
with:
environment-file: environment.yml
create-args: >-
python=${{ matrix.python-version }}
- name: Install Package
run: python -m pip install -e .
- name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }})
run: python -m pytest -v --cov=mosdef_dihedral_fit --cov-append --cov-config=setup.cfg --color yes --pyargs mosdef_dihedral_fit
- name: Upload Converage Report
uses: codecov/codecov-action@v2
with:
name: mosdef_dihedral_fit-Coverage
verbose: true
docker:
runs-on: 'ubuntu-latest'
needs: test
name: 'Build Docker Image'
if: github.event_name != 'pull_request'
steps:
- name: Set up Docker Buildx
uses: docker/setup-buildx-action@v1
- name: Login to DockerHub
uses: docker/login-action@v1
with:
username: ${{ secrets.DOCKERHUB_USERNAME }}
password: ${{ secrets.DOCKERHUB_PASSWORD }}
- name: Get Tagged Version
run: |
echo "DOCKER_TAGS=${{ secrets.DOCKERHUB_USERNAME }}/MoSDeF-dihedral-fit:${GITHUB_REF_NAME}, ${{ secrets.DOCKERHUB_USERNAME }}/MoSDeF-dihedral-fit:stable" >> $GITHUB_ENV
if: github.ref_type == 'tag'
- name: Get Push Version
run: |
echo "DOCKER_TAGS=${{ secrets.DOCKERHUB_USERNAME }}/MoSDeF-dihedral-fit:${GITHUB_REF_NAME}, ${{ secrets.DOCKERHUB_USERNAME }}/MoSDeF-dihedral-fit:latest" >> $GITHUB_ENV
if: github.ref_type == 'branch'
- name: Docker Image Info
run: |
echo Docker Image tags: ${DOCKER_TAGS}
- name: Build and Push
uses: docker/build-push-action@v2
with:
push: true
tags: ${{ env.DOCKER_TAGS }}