README.md

NAMSA

(Not Any Multi-Slice Algorithm)

Python Project for multi-slice algorithm based simulations of dynamical electron diffraction/microscopy.
The computation heavy steps are implemented in CUDA C/C++ and just-in-time compiled into cuda kernels for maximal performance.
Distribution of the Multi-Slice simulations across one material or multiple materials is performed using MPI.

Namsa has been tested and benchmarked on up to 3000 Nvidia V100 GPUs

Major Dependencies

• pymatgen: Python package from materials genome project. Interfacing with pymatgen is done throughout.
• pycuda
• scikit-cuda
• mpi4py

Install & Test

python setup.py install
python setup.py test
python -m unittest tests/*.py