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new function get_molecular_mass #817

new function get_molecular_mass

new function get_molecular_mass #817

name: Linter
on:
pull_request:
push:
branches: ["master", "main"]
jobs:
flake8:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python 3.7
uses: actions/setup-python@v2
with:
python-version: 3.7
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install flake8
- name: Run flake8 for critical errors
run: |
# Fail the build for the following critical errors:
# E9** syntax, io, or indentation error
# F63* syntax error in assertion, comparison, or print
# F7** syntax error in loops or functions
# F82* undefined variables
# Currently still excluding some files in Informatics that import from rdkit!
flake8 molSimplify --count --select=E9,F63,F7,F82 --show-source --statistics --exclude=fragment_classes.py,frag_functionalizer.py,bridge_functionalizer.py
- name: Run full flake8 linter
run: |
# Will never fail the build because of the --exit-zero flag but gives a report of the "code quality"
flake8 molSimplify --count --statistics --max-complexity 15 --max-line-length=127 --exit-zero
- name: Report Status
# Slack notifications only on the main repo
if: ${{ github.event_name != 'pull_request' && github.repository == 'hjkgrp/molSimplify' && job.status == 'failure'}}
#uses: ravsamhq/notify-slack-action@v1
uses: 8398a7/action-slack@v3
with:
fields: message,commit,author,workflow,job,took
status: ${{ job.status }}
env:
SLACK_WEBHOOK_URL: ${{secrets.SLACK_WEBHOOK}}
MATRIX_CONTEXT: ${{ toJson(matrix) }} # required
mypy:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python 3.7
uses: actions/setup-python@v2
with:
python-version: 3.7
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install mypy types-setuptools types-PyYAML types-requests types-tensorflow types-beautifulsoup4 pandas-stubs PyQt5-stubs
- name: Typecheck with mypy
run: |
mypy --ignore-missing-imports molSimplify
- name: Report Status
# Slack notifications only on the main repo
if: ${{ github.event_name != 'pull_request' && github.repository == 'hjkgrp/molSimplify' && job.status == 'failure'}}
#uses: ravsamhq/notify-slack-action@v1
uses: 8398a7/action-slack@v3
with:
fields: message,commit,author,workflow,job,took
status: ${{ job.status }}
env:
SLACK_WEBHOOK_URL: ${{secrets.SLACK_WEBHOOK}}
MATRIX_CONTEXT: ${{ toJson(matrix) }} # required