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1-12 of 16

CP2K

CP2K is a quantum chemistry and solid state physics software package running on graphics processing units and thousands of processing units. It is open-source and allows simulations, spectroscopy, vibrational analysis and energy minimization on a vast variety of theory levels.

electronic structure
GPU
High performance computing
+ 5

Fortran
C
Python
+ 13

2098

GAIA

A framework to study the themo-chemical evolution of rocky and icy bodies (planets, moons, and planetoids) in the solar system and beyond.

CFD
Computational Fluid Dynamics
Earth & Environment
+ 4

156

alpaka

The alpaka library is a header-only C++17 abstraction framework designed for computing accelerator development. It enables developers to implement algorithms once and execute them across a range of platforms, including x86, ARM, and RISC-V CPUs, as well as accelerators from NVIDIA, AMD, and Intel.

C++
CPU
CUDA
+ 7

C++
CMake
Shell
+ 1

MPTRAC

Massive-Parallel Trajectory Calculations (MPTRAC) is a Lagrangian particle dispersion model for the analysis of atmospheric transport processes in the free troposphere and stratosphere.

Atmospheric science
Climate
Earth & Environment
+ 6

C
Shell
Fortran
+ 2

RiboDetector

RiboDetector is designed to rapidly and accurately detect rRNA sequences from metagenomic, metatranscriptomic, and ncRNA sequencing data. It has been optimized for use with both CPUs and GPUs. It outperforms existing software by delivering 10-50x faster runtime and ~10x fewer false classifications.

Data analysis
FAIR Data
Genomics
+ 3

Python

Heat

Heat is a flexible and seamless open-source software for high performance data analytics and machine learning. It provides highly optimized algorithms and data structures for tensor computations using CPUs, GPUs and distributed cluster systems on top of MPI.

CPU
Data analysis
GPU
+ 4

Python
Jupyter Notebook
Shell
+ 1

SeisBench: A toolbox for machine learning in seismology

SeisBench is an open-source Python toolbox for machine learning in seismology. It brings together the whole machine learning model lifecycle: datasets and benchmarks, models and training pipelines, and efficient implementations for deploying the models in production.

Earth & Environment
GPU
Helmholtz AI
+ 4

Jupyter Notebook
Python

ChASE

ChASE is a modern and scalable library to solve dense Hermitian (Symmetric) algebraic eigenvalue problems based on a spectral polynomial filter. The library is fully parallelized, and is particularly effective for sequences of eigenproblems as they often arise in electronic structure theory.

C++
Eigensolver
GPU
+ 6

C++
Fortran
CMake

PtyLab.m/py/jl

A cross-platform, open-source inverse modeling toolbox for conventional and Fourier ptychography

computational physics
Data analysis
Data Visualization
+ 10

Jupyter Notebook
Python

PIConGPU

PIConGPU is a relativistic Particle-in-Cell code running on graphic processing units as well as regular multi-core processors. It is Open Source und is freely available for download. It can be used to study plasmas with relativistic dynamics, solving the Maxwell-Vlasov system of equations.

CPU
GPU
heterogeneous computing
+ 3

C++
Python
Shell
+ 5

AI4HPC

AI4HPC, part of CoE RAISE, is an open-source library to train AI models with CFD datasets on HPC systems. AI4HPC also includes a benchmarking suite to test the limits of any system with CPUs and GPUs towards Exascale and a HyperParameter Optimization (HPO) suite for scalable HPO tasks.

Artificial Intelligence
Computational Fluid Dynamics
CPU
+ 4

Arbor

Arbor is a high-performance library for computational neuroscience simulations with multi-compartment, morphologically-detailed cells, from single cell models to very large networks. Arbor is written from the ground up to help neuroscientists effectively use contemporary and future HPC systems.

GPU
High performance computing
Neural network
+ 4

C++
AGS Script
Python
+ 7