PyPI

Fixing bug in parallellization #36

	name: PyPI

	on:
	workflow_dispatch:
	pull_request:
	push:
	branches:
	- master
	- develop
	tags:
	- "v**"
	release:
	types:
	- published

	jobs:
	check-version-strings:
	name: Check version strings
	runs-on: ubuntu-latest
	container: python:3.11-slim-bullseye

	steps:
	- name: Checkout repo
	uses: actions/checkout@v3
	- name: Install dependencies
	run: \|
	pip install pyyaml
	- name: Test versions
	run: \|
	python versiontest.py

	build-pip:
	name: Build pip
	needs: [check-version-strings]
	runs-on: ubuntu-latest
	container: python:3.11-slim-bullseye

	steps:
	- uses: actions/checkout@v4
	- name: Build dependencies
	run: \|
	pip install virtualenv
	virtualenv venv
	. venv/bin/activate
	pip install build
	- name: Build WHL
	run: \|
	. venv/bin/activate
	python -m build
	- uses: actions/upload-artifact@v3
	with:
	path: ./dist/*.whl
	name: whl

	test-pip:
	name: Perform unit testing
	needs: [build-pip]
	runs-on: ubuntu-latest
	container: python:3.11-slim-bullseye

	steps:
	- uses: actions/checkout@v4
	- uses: actions/download-artifact@v3
	with:
	name: whl
	path: dist
	- name: Install PyDFT
	run: \|
	pip install virtualenv
	virtualenv venv
	. venv/bin/activate
	pip install build pytest dist/*.whl
	- name: Perform unit tests
	run: \|
	. venv/bin/activate
	python -m pytest tests/*.py --verbose

	upload_pypi:
	needs: [build-pip, test-pip]
	runs-on: ubuntu-latest
	environment: pypi
	permissions:
	id-token: write
	if: startsWith(github.ref, 'refs/tags/v')
	steps:
	- uses: actions/download-artifact@v3
	with:
	name: whl
	path: dist

	- uses: pypa/gh-action-pypi-publish@release/v1

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