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Modify neighbor list to handle multiple cutoffs. #1526

Modify neighbor list to handle multiple cutoffs.

Modify neighbor list to handle multiple cutoffs. #1526

Workflow file for this run

name: CI
on:
# GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
# The cookiecutter uses the "--initial-branch" flag when it runs git-init
workflow_dispatch:
push:
branches:
- "main"
pull_request:
branches:
- "main"
- "ref-toml"
schedule:
# Weekly tests run on main by default:
# Scheduled workflows run on the latest commit on the default or base branch.
# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
- cron: "0 0 * * 0"
concurrency:
group: "${{ github.workflow }}-${{ github.ref }}"
cancel-in-progress: true
defaults:
run:
shell: bash -l {0}
jobs:
test:
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [macOS-latest, ubuntu-latest]
python-version: ["3.10", "3.11"]
steps:
- uses: actions/checkout@v3
- name: Additional info about the build
run: |
uname -a
df -h
ulimit -a
# More info on options: https://github.com/marketplace/actions/provision-with-micromamba
- uses: mamba-org/setup-micromamba@v1
with:
environment-file: devtools/conda-envs/test_env.yaml
cache-environment: true
cache-downloads: true
create-args: >-
python=${{ matrix.python-version }}
if : matrix.os == 'ubuntu-latest'
- uses: mamba-org/setup-micromamba@v1
with:
environment-file: devtools/conda-envs/test_env_mac.yaml
cache-environment: true
cache-downloads: true
create-args: >-
python=${{ matrix.python-version }}
if: matrix.os != 'ubuntu-latest'
- name: Install package
# conda setup requires this special shell
run: |
python -m pip install . --no-deps
micromamba list
- name: Run tests
# conda setup requires this special shell
run: |
pytest -v --cov=modelforge --cov-report=xml --color=yes --durations=10 modelforge/tests/
- name: CodeCov
uses: codecov/codecov-action@v3
if: ${{ github.event != 'schedule' }} # Don't upload results on scheduled runs
with:
file: ./coverage.xml
flags: unittests
name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}