{"library":"quacc","title":"quacc","description":"A platform for high-throughput, database-driven quantum chemistry and computational materials science. Current version: 1.2.6. Release cadence: monthly.","language":"python","status":"active","last_verified":"Sat May 09","install":{"commands":["pip install quacc"],"cli":null},"imports":["from quacc import Flow","from quacc import get","import quacc"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"import os\nos.environ['QUACC_DB_FILE'] = os.environ.get('QUACC_DB_FILE', 'quacc.db')\nfrom quacc import Flow, get, recipe\n\n# Define a simple relaxation workflow\n@recipe\ndef relax(atoms, calculator):\n    atoms.calc = calculator\n    atoms.get_potential_energy()\n    return atoms\n\n# Run the flow\nflow = Flow()\nflow.add(relax, atoms=...)\nflow.run()","lang":"python","description":"Basic usage: define a recipe and run it in a Flow.","tag":null,"tag_description":null,"last_tested":null,"results":[]},"compatibility":null}