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Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Python 7 2
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Python 35 8
Self-coupled version of HemeLB
Reads and analyses HemeLB .xtr output files
HemeLB version with improved memory, compilation and scaling
GPU version of HemeLB code (HemePure)
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
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