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1-12 of 18

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

2228

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

363

XRAYPAC

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

light-matter interaction
radiation chemistry
structural imaging
+ 3

Fortran Free Form
Python
Shell
+ 2

101

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

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

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

Python
Shell
Fortran
+ 4

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
Makefile
+ 7

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

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
Batchfile
Fortran
+ 2

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

FLEUR

FLEUR is a feature-full, freely available FLAPW (full-potential linearized augmented-plane-wave) code, based on density-functional theory. This highly precise all-electron approach is universally applicable to all atoms of the periodic table and to systems with compact as well as open structures.

DFT
High performance computing
hpc
+ 3

Fortran Free Form
C
Motorola 68K Assembly
+ 2