Discover UCL-CCS/EasyVVUQ Open Source project

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GNU Lesser Genera...
Created over 6 years ago
Updated 4 months ago

UCL-CCS

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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.

Python

TIES_MD

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

Python

SCEMa

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

C++

FabSim

Superseded by FabSim3.

Python

Nbed

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

Python

HemePure

HemeLB version with improved memory, compilation and scaling

C++

HemePure-GPU

GPU version of HemeLB code (HemePure)

C++

TIES

Topology Superimposition based on joint graph traversal

Python

BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations

Python

FabNEPTUNE

FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations

C++

QuantumTools

Random useful quantum computing for chemistry things.

Python

hemeXtract

Reads and analyses HemeLB .xtr output files

C++

FabSCEMa

FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.

Python

LargeScaleTIES

FabMD

FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.

Python

bac-docker

UCL-CCS/EasyVVUQ

UCL-CCS

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