UCL-CCS/LargeScaleTIES

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Created almost 3 years ago
Updated almost 3 years ago

UCL-CCS/LargeScaleTIES

UCL-CCS

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EasyVVUQ

Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.

Jupyter Notebook

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Superseded by FabSim3.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 scaling

HemePure-GPU

GPU version of HemeLB code (HemePure)

TIES

Topology Superimposition based on joint graph traversal

BAC2

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

FabNEPTUNE

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

QuantumTools

Random useful quantum computing for chemistry things.

hemeXtract

Reads and analyses HemeLB .xtr output files

FabSCEMa

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

FabMD

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

bac-docker