UCL-CCS/HemePure-GPU UCL-CCS/HemePure-GPU

  • Stars
    star
    5
  • Rank 2,849,301 (Top 57 %)
  • Language
    C++
  • License
    GNU Lesser Genera...
  • Created almost 3 years ago
  • Updated 9 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
UCL-CCS/HemePure-GPU
github

UCL-CCS

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

GPU version of HemeLB code (HemePure)

More 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Superseded by FabSim3.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

TIES

Topology Superimposition based on joint graph traversal
Python
5
star
9

BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Python
3
star
10

FabNEPTUNE

FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
C++
2
star
11

QuantumTools

Random useful quantum computing for chemistry things.
Python
2
star
12

hemeXtract

Reads and analyses HemeLB .xtr output files
C++
1
star
13

FabSCEMa

FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
Python
1
star
14

bac-docker

1
star
15

LargeScaleTIES

1
star
16

FabMD

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