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Gao, Xiang authored
* Add convenience functions useful for active learning [WIP] (#10) * Add convenience functions useful for active learning * avoid training outputs * modify gitignore * Add convenience functions to directly get atomic energies * fix bug * fix mypy * flake8 * fix bugs * flake8 * mypy * Add tests for functions * add test to workflows and flake8 * empty to trigger tests * trigger * delete new test * readd new test * avoid training outputs * trigger * trigger tests again, they are all passing on my side * fix isclose in tests * save * fix Co-authored-by:Ignacio Pickering <ign.pickering@gmail.com>
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