update loading of params in calcualator and default total charge and … #159

	name: CI
	on:
	push:
	branches: [ main, v1.0]
	pull_request:
	branches: [ main, v1.0]

	# Allows to run this workflow manually from the Actions tab
	workflow_dispatch:
	jobs:
	ci:
	strategy:
	fail-fast: false
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v2

	- uses: actions/setup-python@v2
	with:
	python-version: 3.9

	- name: Get pip cache dir
	id: pip-cache
	run: \|
	python -m pip install --upgrade pip wheel
	echo "::set-output name=dir::$(pip cache dir)"

	- name: pip cache
	uses: actions/cache@v2
	with:
	path: ${{ steps.pip-cache.outputs.dir }}
	key: ${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}

	- name: Install dependencies
	run: \|
	pip install jax jaxlib tensorflow

	- name: Test with pytest
	run: \|
	pip install -e .
	pytest tests/

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