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Update requirements, minor fixes #222

Update requirements, minor fixes

Update requirements, minor fixes #222

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
name: Python package
on: [ push ]
jobs:
build:
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: ["3.9", "3.11"]
include:
- python-version: "3.9"
numpy-version: "1.26.4"
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- if: ${{ matrix.numpy-version}}
run: python -m pip install numpy==${{ matrix.numpy-version }}
- name: Install dependencies
run: |
python -m pip install --upgrade pip
python -m pip install flake8 pytest
python -m pip install mdtraj
python -m pip install .
if [ -f requirements.txt ]; then pip install --upgrade -r requirements.txt; fi
#- name: Lint with flake8
# run: |
# # stop the build if there are Python syntax errors or undefined names
# flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
# # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
# flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
- name: Test with pytest
run: |
pytest pytim/ --doctest-modules