- osp-core >= 3.4.0
- Quantum ESPRESSO >= 6.5
Installation is based on setuptools:
python setup.py install
or
python setup.py develop
See examples/quantum-espresso.ipynb
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This is a wrapper for the Quantum ESPRESSO suite of tools for electronic structure calculations based on density functional theory.
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simphony/quantum-espresso-wrapper
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This is a wrapper for the Quantum ESPRESSO suite of tools for electronic structure calculations based on density functional theory.
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