enforce ase v3.23 with castep calculator #102

	# https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
	name: publish to pypi

	on: push

	jobs:
	build:
	name: Build distribution
	runs-on: ubuntu-latest

	steps:
	- uses: actions/checkout@v4
	- name: Set up Python
	uses: actions/setup-python@v5
	with:
	python-version: "3.X"

	- name: Install pypa/build
	run: python3 -m pip install build --user
	- name: Build a binary wheel and source tarball
	run: python3 -m build
	- name: Store distribution packages
	uses: actions/upload-artifact@v4
	with:
	name: python-package-distributions
	path: dist/

	publish-to-pypi:
	name: Publish distribution to PyPI
	if: startsWith(github.ref, 'refs/tags/')
	needs:
	- build
	runs-on: ubuntu-latest
	environment:
	name: pypi
	url: https://pypi.org/p/wfl
	permissions:
	id-token: write # for trusted publishing
	steps:
	- name: Download all dists
	uses: actions/download-artifact@v4
	with:
	name: python-package-distributions
	path: dist/
	- name: Publish distribution to PyPI
	uses: pypa/gh-action-pypi-publish@release/v1

	# could add signing into github release here

Provide feedback