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fix valence electron counts (#917) #912

fix valence electron counts (#917)

fix valence electron counts (#917) #912

Workflow file for this run

# This workflow runs only on Ubuntu and aims to be more complete than the Mac and Windows workflows.
# In particular, Openbabel and many of the external command line dependencies are included for testing.defaults:
# The ext package is also only tested in this workflow. Coverage is also computed based on this platform.
name: Testing
on:
push:
branches:
- main
pull_request:
workflow_dispatch:
inputs:
fullTest:
description: "run full test"
required: true
default: false
type: boolean
jobs:
test:
strategy:
matrix:
python-version: ["3.9", "3.10", "3.11"]
mongodb-version: ['4.0']
fail-fast: false
runs-on: ubuntu-latest
env:
PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
MPDS_KEY: ${{ secrets.MPDS_KEY }}
CITRINATION_API_KEY: ${{ secrets.CITRINATION_API_KEY }}
RUNNING_ON_GHACTIONS: "True"
MPLBACKEND: "Agg"
MATMINER_DATASET_FULL_TEST: ${{ inputs.fullTest }}
services:
mongo:
image: mongo:4
ports:
- 27017:27017
steps:
- uses: actions/checkout@v3
with:
fetch-depth: 0
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: "pip"
cache-dependency-path: '**/setup.py'
- name: Install Python dependencies
run: |
python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools setuptools setuptools_scm
python${{ matrix.python-version }} -m piptools sync --user requirements/ubuntu-latest_py${{ matrix.python-version }}.txt
# Using non-editable install for testing building of MANIFEST files
python${{ matrix.python-version }} -m pip install --no-deps .
python${{ matrix.python-version }} -m pip install pre-commit
- name: linting
run: |
pre-commit run --all-files
- name: Run tests
run: |
python${{ matrix.python-version }} -m pytest --cov=matminer matminer --durations=0 --timeout=360
- name: Build package
if: matrix.python-version == 3.9
run: |
python${{ matrix.python-version }} -m pip install --upgrade pip build setuptools setuptools_scm wheel
python${{ matrix.python-version }} -m build
- name: Publish distribution 📦s to Test PyPI
if: matrix.python-version == 3.9
uses: pypa/gh-action-pypi-publish@release/v1.5
with:
skip_existing: true
repository_url: https://test.pypi.org/legacy/
user: __token__
password: ${{ secrets.TEST_PYPI_TOKEN }}
auto-gen-release:
needs:
- test
runs-on: ubuntu-latest
env:
GITHUB_TOKEN: ${{ secrets.PAT }}
steps:
- uses: rymndhng/release-on-push-action@v0.25.0
with:
bump_version_scheme: norelease