All software
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
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
- Makefile
- Python
- + 3
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
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
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