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Fix problem with heterogeneous HETATM/ATOM in the same position in different altlocs #17

Fix problem with heterogeneous HETATM/ATOM in the same position in different altlocs

Fix problem with heterogeneous HETATM/ATOM in the same position in different altlocs #17

Workflow file for this run

name: CI
on:
push:
branches: [main]
paths:
- 'src/**'
- 'tests/**'
- 'pyproject.toml'
- 'pixi.lock'
- '.github/workflows/ci.yml'
- '.pre-commit-config.yaml'
pull_request:
branches: [main]
paths:
- 'src/**'
- 'tests/**'
- 'pyproject.toml'
- 'pixi.lock'
- '.github/workflows/ci.yml'
- '.pre-commit-config.yaml'
workflow_dispatch:
concurrency:
group: ci-${{ github.ref }}
cancel-in-progress: true
jobs:
lint:
runs-on: ubuntu-latest
timeout-minutes: 10
permissions:
contents: read
steps:
- name: Checkout code
uses: actions/checkout@v4
- name: Install pixi
uses: prefix-dev/setup-pixi@v0.8.8
with:
environments: boltz-dev
- name: Ruff lint
run: pixi run -e boltz-dev ruff check .
- name: Ruff format check
run: pixi run -e boltz-dev ruff format --check .
typecheck:
runs-on: ubuntu-latest
timeout-minutes: 15
permissions:
contents: read
strategy:
fail-fast: false
matrix:
environment: [boltz-dev, protenix-dev, rf3-dev]
name: typecheck (${{ matrix.environment }})
steps:
- name: Checkout code
uses: actions/checkout@v4
- name: Install pixi
uses: prefix-dev/setup-pixi@v0.8.8
with:
environments: ${{ matrix.environment }}
- name: Run ty
run: pixi run -e ${{ matrix.environment }} ty check
cpu-tests:
runs-on: ubuntu-latest
timeout-minutes: 20
permissions:
contents: read
strategy:
fail-fast: false
matrix:
environment: [boltz-dev, protenix-dev, rf3-dev]
name: tests (${{ matrix.environment }})
steps:
- name: Checkout code
uses: actions/checkout@v4
- name: Install pixi
uses: prefix-dev/setup-pixi@v0.8.8
with:
environments: ${{ matrix.environment }}
- name: Run CPU tests
run: pixi run -e ${{ matrix.environment }} cpu-tests