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HIFIS Software Spotlights

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1-12 of 21

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

2657

PDAF

PDAF - the Parallel Data Assimilation Framework is a software framework for interdisciplinary data assimilation. PDAF provides support for ensemble modeling and fully implemented data assimilation methods to merge models and observational data which let models learn from observations.

Atmospheric science
data assimilation
Earth & Environment
+ 9

Fortran
Shell
Makefile
+ 4

375

Materials Learning Algorithms

MALA (Materials Learning Algorithms) is a data-driven framework to accelerate electronic structure calculations based on machine learning. Its purpose is to construct neural-network surrogate models for bypassing computationally expensive steps in state-of-the-art density functional simulations.

DFT
machine-learning

Python
Fortran
Shell
+ 1

103

XRAYPAC

A software package for modeling x-ray-induced dynamics of matter

light-matter interaction
radiation chemistry
structural imaging
+ 3

Fortran Free Form
Python
C
+ 2

101

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
HTML
+ 3

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++
Cuda
CMake
+ 3

ESM-Tools

ESM-Tools is a toolbox to assist you in running climate and Earth System Model simulations.

Earth & Environment
Earth System Modelling
FAIR Software
+ 11

Shell
Python
Fortran
+ 5

t8code

t8code (spoken as "tetcode") is a C/C++ library to manage parallel adaptive meshes with various element types. t8code uses a collection (a forest) of multiple connected adaptive space-trees in parallel and scales to at least one million MPI ranks and over 1 trillion mesh elements.

data managment
Data Visualization
exascale
+ 3

C++
C
CMake
+ 7

PeriLab

PeriLab is a Software to solve Peridynamic problems. It is written in Julia to overcome many issues related to the Software Peridigm.

High performance computing
julialang
Peridynamics
+ 1

Julia
G-code
Batchfile
+ 3

ELECTRODE

ELECTRODE extends the atomistic simulation tool LAMMPS to model different types of electrochemical situations. Simulations are performed at constant potential or constant charge using different approaches to control potential or charge at the electrodes.

Constant Potential Method
Electrochemistry
Molecular Dynamics

C++
Tcl
Cuda
+ 24

eCLM

The enCore Community Land Model (eCLM) is based on the Community Land Model version 5, representing land surface processes including hydrology, biogeophysics, biogeochemistry and ecosystem dynamics.

Biogeochemistry
Earth System Modelling
Land Surface Modelling

Fortran
Python
CMake
+ 7

FESOM

FESOM (Finite-Element/volumE Sea ice-Ocean Model) is a multi-resolution sea ice-ocean model that solves the equations of motion on unstructured meshes.

climate modelling
Earth & Environment
exascale
+ 5

Fortran
Jupyter Notebook
C
+ 9