Centre for Computational Science (UCL) (@UCL-CCS)
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UCL-CCS

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Top repositories

1

EasyVVUQ

Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
Jupyter Notebook
85
star
2

symmer

An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Python
37
star
3

TIES_MD

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Python
32
star
4

SCEMa

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
C++
15
star
5

FabSim

Superseded by FabSim3.
Python
14
star
6

Nbed

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Python
8
star
7

HemePure

HemeLB version with improved memory, compilation and scaling
C++
8
star
8

HemePure-GPU

GPU version of HemeLB code (HemePure)
C++
5
star
9

TIES

Topology Superimposition based on joint graph traversal
Python
5
star
10

BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Python
3
star
11

FabNEPTUNE

FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
C++
2
star
12

QuantumTools

Random useful quantum computing for chemistry things.
Python
2
star
13

hemeXtract

Reads and analyses HemeLB .xtr output files
C++
1
star
14

FabSCEMa

FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
Python
1
star
15

bac-docker

1
star
16

LargeScaleTIES

1
star
17

FabMD

FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
Python
1
star