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PyELSEPA

Python wrapper for ELSEPA, a numeric code for computing elastic scattering cross-sections for electrons and positrons off neutral atoms.

Python
Dockerfile

Pyspextools

Pyspextools is a collection of python tools for the SPEX X-ray spectral fitting package.

Astrophysics
Software
Spectroscopy

Python

PyStemmusScope

A python package for running the STEMMUS-SCOPE model

Jupyter Notebook
Python
Shell
+ 1

pyTAMS

A physics-agnostic implementation of the Trajectory-Adataptive Multilevel Splitting (TAMS) algorithm for predicting transition probability in bi-stable dynamic problems.

Rare event simulations

Python
Shell

python-pcl

Use the industry-standard Point Cloud Library from within Python.

Big data
High performance computing

Python
C++
Makefile
+ 2

PyXenon

Python wrapper for the Xenon programming interface to various compute and storage resources.

Python
Shell
Batchfile

pyZacros

A Python library to handle Kinetic Monte Carlo codes.

Python
Shell

qalcore

Core Library of the Quantum Application Lab

Jupyter Notebook
Python
Shell

QMCBlip

QMCBlip allows to couple Quantum Monte Carlo Simulations with Machine Learning Force Fields to accelerate Molecular Dynamics simulations

Python

QMCTorch

Use and design neural network ansatz wave function for real-space quantum Monte Carlo simulations of molecular systems.

Computational Chemistry
GPU
High performance computing
+ 2

Python
TeX

quafing

Questionnaire analysis using Fisher Information Non-Parametric Embedding. Explore high-dimensional continuous and discrete questionnaire data sets.

Data Analysis
python
Statistics

Python
Jupyter Notebook
Shell

Quantum Newton Raphson

The Quantum Newton Raphson package allows to leverage quantum computing routines to accelerate the Newton-Raphson algorithm.

Numerical analysis
Quantum Computing

Python
Shell