Center for Advanced Systems Understanding
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
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
Minterpy
Minterpy is an open-source Python package for multivariate polynomial interpolation as well as related tasks, like nonlinear polynomial regression, numerical integration, global optimization, level-set methods, and much more.
- Interpolation
- Modeling
- numerical Integration
- Python
openPMD-api
openPMD is an open meta-data schema that provides meaning and self-description for datasets in science and engineering. This library provides a reference API for openPMD data handling, supporting established I/O backends such as HDF5, ADIOS2, JSON and TOML from serial to MPI-parallel workflows.
- ADIOS
- data
- file-format
- + 8
- C++
- Python
- CMake
- + 5
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.
- C++
- CPU
- GPU
- + 9
- C++
- Python
- Shell
- + 5
UQTestFuns
A Python3 library of uncertainty quantification (UQ) test functions
- Benchmark
- python
- Software Testing
- + 1
- Python
- TeX