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test](https://github.com/superstar54/ase-quantumespresso/actions/workflows/ci.yaml/badge.svg)](https://github.com/superstar54/ase-quantumespresso/actions/workflows/ci.yaml)\n[![codecov](https://codecov.io/gh/superstar54/ase-quantumespresso/branch/main/graph/badge.svg)](https://codecov.io/gh/superstar54/ase-quantumespresso)\n[![Docs status](https://readthedocs.org/projects/ase-quantumespresso/badge)](http://ase-quantumespresso.readthedocs.io/)\n\nExtends the functionality of ASE espresso module by providing additional calculators for Quantum ESPRESSO binaries, including `pw.x`, `dos.x`, `pp.x`, and others.\n\n## Installation\n\nTo install the ASE-QuantumESPRESSO package, you can use pip:\n```bash\npip install ase-quantumespresso\n```\n\n\n## Workflows using `ase-quantumespresso`\n\nPlease see the [ase-quantumespresso](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/index.html)\n\n\n## Usage\n\n### DFT+U\n\n```python\natoms.info['hubbard_u'] = 'HUBBARD (ortho-atomic)', 'U Mn-3d 5.0', 'U Ni-3d 6.0'\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsuperstar54%2Fase-quantumespresso","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsuperstar54%2Fase-quantumespresso","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsuperstar54%2Fase-quantumespresso/lists"}