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fix in gromosPP

fix in gromosPP #1890

Workflow file for this run

name: CI
on:
push:
branches:
- "main"
- "PyGromosTools_V1"
- "release3"
pull_request:
branches:
- "main"
- "PyGromosTools_V1"
- "release3"
schedule:
# Nightly tests run on master 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 1 * *"
jobs:
test:
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
runs-on: ${{ matrix.os }}
strategy:
matrix:
os: [macOS-latest, ubuntu-latest] #, windows-latest
python-version: [3.7, 3.9.4] #
steps:
- uses: actions/checkout@v1
- name: Additional info about the build
shell: bash
run: |
uname -a
df -h
ulimit -a
- uses: mamba-org/provision-with-micromamba@main
with:
python-version: ${{ matrix.python-version }}
environment-file: dev/conda_envs/test_env.yaml
channels: conda-forge,defaults
activate-environment: pygromosTest
auto-update-conda: true
auto-activate-base: false
show-channel-urls: true
- name: Install package
# conda setup requires this special shell
shell: bash -l {0}
run: |
python -m pip install . --no-deps
conda list
- name: Run tests
# conda setup requires this special shell
shell: bash -l {0}
run: |
pytest -v --color=yes pygromos/tests/ --cov=pygromos --cov-report=xml
- name: CodeCov
uses: codecov/codecov-action@v1
with:
file: ./coverage.xml
flags: unittests
name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}