Computational Science Python Packages

pytensor

PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.

aiida-core

The official repository for the AiiDA code

prospr

Prospr is a universal toolbox for protein structure prediction within the HP-model. The Python package is based on a C++ core, which gives Prospr its high performance. The C++ core is made available as a separate zip file to facilitate high-performance computing applications. The package comes with many prediction algorithms and datasets to use.

sciris

Fast, flexible tools to simplify scientific Python

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

reprozip

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

scientific-computing-system

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

crackpy

Crack Analysis Tool in Python (CrackPy) - automatic detection and fracture mechanical analysis of (fatigue) cracks using digital image correlation

cognitive-discovery-platform

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

cognitive-discovery-system

Pure-Python computational science with zero runtime dependencies: linear algebra, ODE/PDE solvers, quadrature, Monte Carlo, statistics, signal processing, quantum simulation, uncertainty quantification, sensitivity analysis, dimensional analysis, and reproducible workflows.

reprounzip

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

reprounzip-vagrant

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

sshcustodian

A modification to the Custodian class in custodian (github.com/materialsproject/custodian) to allow for copying the temp_dir to other compute nodes via ssh.

reprounzip-docker

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

repro-check

Make old or broken research code run again — a runnability scaffold for Python & R repos that finds the entry point, applies verified fixes, and hands off honestly when a failure needs human judgment.

reprounzip-qt

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

reprounzip-vistrails

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

verirepro

VeriRepro: Evidence-grounded reproduction for computational papers.

reprozip-jupyter

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

notata

A lightweight Python library for saving simulation results in a standardized, reproducible format.

turing-machine-utils

Python script to create and test Turring machines

neighbormodels

A tool for building crystal lattice models with distance-dependent neighbor interactions.

gracc

Graph theory approach for Modeling Electrical Circuits