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Remove all references to mbuild loaders so tests begin to work #2155

Remove all references to mbuild loaders so tests begin to work

Remove all references to mbuild loaders so tests begin to work #2155

Workflow file for this run

name: CI
on:
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * *"
jobs:
test:
if: github.event.pull_request.draft == false
name: GMSO Tests (python)
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.9", "3.10", "3.11", "3.12"]
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
name: Checkout Branch / Pull Request
- name: Install Mamba
uses: mamba-org/setup-micromamba@v1
with:
environment-file: environment-dev.yml
create-args: >-
python=${{ 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=gmso --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs gmso
- name: Upload Coverage Report
uses: codecov/codecov-action@v4
with:
name: GMSO-Coverage
verbose: true
arch-test:
if: github.event.pull_request.draft == false
name: GMSO Tests (arch)
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [macOS-latest, macOS-13, ubuntu-latest]
python-version: ["3.12"]
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
name: Checkout Branch / Pull Request
- name: Install Mamba
uses: mamba-org/setup-micromamba@v1
with:
environment-file: environment-dev.yml
create-args: >-
python=${{ 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 --color yes --pyargs gmso
bleeding-edge-test:
if: github.event.pull_request.draft == false
name: Bleeding Edge mosdef Tests for GMSO
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
steps:
- uses: actions/checkout@v4
name: Checkout Branch / Pull Request
- name: Install Mamba
uses: mamba-org/setup-micromamba@v1
with:
environment-file: environment-dev.yml
create-args: python=3.12
- name: Clone mBuild and Foyer and forcefield-utilities
run: |
git clone https://github.com/mosdef-hub/mbuild.git
git clone https://github.com/mosdef-hub/foyer.git
git clone https://github.com/mosdef-hub/forcefield-utilities.git
- name: Update Environment with mbuild/foyer/ffutils Dependencies
run: |
micromamba update --name gmso-dev --file mbuild/environment.yml
micromamba update --name gmso-dev --file foyer/environment.yml
micromamba update --name gmso-dev --file forcefield-utilities/environment-dev.yml
- name: Install Packages from Source
run: |
pip install -e mbuild
pip install -e foyer
pip install -e forcefield-utilities
pip install -e .
- name: Run Bleeding Edge Tests
run: |
python -m pytest -v --color yes --pyargs gmso
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@v3
- name: Login to DockerHub
uses: docker/login-action@v3
with:
username: ${{ secrets.DOCKERHUB_USERNAME }}
password: ${{ secrets.DOCKERHUB_PASSWORD }}
- name: Get Tagged Version
run: |
echo "DOCKER_TAGS=mosdef/gmso:${GITHUB_REF_NAME}, mosdef/gmso:stable" >> $GITHUB_ENV
if: github.ref_type == 'tag'
- name: Get Push Version
run: |
echo "DOCKER_TAGS=mosdef/gmso:${GITHUB_REF_NAME}, mosdef/gmso: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@v6
with:
push: true
tags: ${{ env.DOCKER_TAGS }}