Clean orbitals and fix QMCKL wavefunction optimization #427

	name: TREXIO converter python tests

	on:
	push:
	branches: [main, ci_hotfix]
	pull_request:
	branches: [main]
	workflow_dispatch:

	jobs:
	build:
	name: TREXIO Github CI Python ${{ matrix.python-version }}
	runs-on: ubuntu-latest
	timeout-minutes: 200
	strategy:
	matrix:
	python-version: ["3.8"]
	fail-fast: false
	defaults:
	run:
	shell: bash --noprofile --norc {0}
	steps:
	- uses: actions/checkout@v3
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v3
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	python -m pip install pytest

	- name: Install Cmake and HDF5
	run: \|
	sudo apt-get update
	sudo apt-get install -y cmake
	sudo apt-get install -y libhdf5-dev

	- name: Install Trexio
	run: \|
	sudo apt-get update
	sudo apt-get install -y gfortran
	sudo apt-get install -y gcc
	wget https://github.com/TREX-CoE/trexio/releases/download/v2.4.2/trexio-2.4.2.tar.gz
	tar -xzf trexio-2.4.2.tar.gz
	cd trexio-2.4.2/
	./configure FC=gfortran CC=gcc
	make all
	make check
	sudo make install
	sudo cp include/* /usr/local/include/
	python -m pip install trexio
	python -m pip install trexio_tools

	- name: "Test 00 Python-${{ matrix.python-version }} unit testing using pytest"
	run: \|
	echo "Running the trex2champ converter tests with python-${{ matrix.python-version }}"
	cd tools/trex_tools
	pytest

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