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1. quadrupole quadrupole Public

   Python functions for taking molecular quadrupole tensors and converting to forms for comparison to literature.

   Python

2. QMCPACK/qmcpack QMCPACK/qmcpack Public

   Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…

   C++ 376 150