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Added support for --molden and --json output specifications in xtb #39

Added support for --molden and --json output specifications in xtb

Added support for --molden and --json output specifications in xtb #39

Workflow file for this run

name: CD
on:
push:
tags: [ v* ]
jobs:
release:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- name: Set up Python 3.9
uses: actions/setup-python@v2
with:
python-version: 3.9
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
- name: Build package
run: |
pip install setuptools wheel twine build
python setup.py sdist bdist_wheel
- name: Publish to PyPI
if: github.repository == 'cyllab/ccinput'
uses: pypa/gh-action-pypi-publish@master
with:
password: ${{ secrets.PYPI_TOKEN }}
- uses: "marvinpinto/action-automatic-releases@latest"
name: Create Github release
with:
repo_token: "${{ secrets.GITHUB_TOKEN }}"
prerelease: false