Check for necessity of pyscipopt requirement leading to Issue #24 #31

	# This is a basic workflow to help you get started with Actions

	name: Test RDKit

	# Controls when the workflow will run
	on:
	# Triggers the workflow on push or pull request events but only for the main branch
	push:
	branches:
	- main
	- dev
	- dev_1.0_rdkit
	pull_request:
	branches:
	- main
	- dev
	- dev_1.0_rdkit
	workflow_dispatch: # make is manually start-able

	# A workflow run is made up of one or more jobs that can run sequentially or in parallel
	jobs:
	# This workflow contains a single job called "test"
	test:
	strategy:
	matrix:
	rdkit-version:
	- rdkit">=2022.03.1,<2022.09.1"
	- rdkit">=2023.03.1,<2023.09.1"
	runs-on: 'ubuntu-latest'
	steps:
	- uses: actions/checkout@v4

	- name: Setup Mamba
	uses: conda-incubator/setup-miniconda@v3
	with:
	python-version: '3.10'
	miniforge-variant: Mambaforge
	miniforge-version: latest
	activate-environment: MPP
	use-mamba: true

	- name: Install environment
	shell: bash -l {0}
	run: \|
	mamba install -c conda-forge -c bioconda -y numpy pandas networkx matplotlib pytest setuptools pyscipopt"<4.0.0" foldseek mmseqs2 cd-hit mash tmalign diamond cvxpy pytest-cov ${{ matrix.rdkit-version }} pytest-cases scikit-learn pyyaml h5py
	pip install grakel

	- name: Run tests
	shell: bash -l {0}
	run: \|
	cd tests
	pytest test_pipeline.py::test_molecule_formats

	- name: Upload coverage to Codecov
	uses: codecov/codecov-action@v3
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	fail_ci_if_error: false
	files: coverage.xml

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