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aiida-quantumespresso
aiida-quantumespresso PublicForked from aiidateam/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
Python
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dyson-orca-tools
dyson-orca-tools PublicPython-based tool for computing Dyson orbitals from CASCI and CASSCF wavefunctions generated by the ORCA quantum chemistry package. It parses ORCA’s JSON-formatted wavefunction outputs to extract a…
Python
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