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EasyVVUQ
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.symmer
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)FabSim
Superseded by FabSim3.Nbed
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.HemePure
HemeLB version with improved memory, compilation and scalingHemePure-GPU
GPU version of HemeLB code (HemePure)TIES
Topology Superimposition based on joint graph traversalBAC2
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculationsFabNEPTUNE
FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEAβs fusion project)-based simulationsQuantumTools
Random useful quantum computing for chemistry things.hemeXtract
Reads and analyses HemeLB .xtr output filesFabSCEMa
FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.LargeScaleTIES
bac-docker
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