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

sciris

Fast, flexible tools to simplify scientific Python

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.

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.

stk

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

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.

neighbormodels

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

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-vagrant

Allows the ReproZip unpacker to create virtual machines

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.

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.

reprounzip-qt

Graphical user interface for reprounzip, using Qt

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.

turing-machine-utils

Calculate the result of a turing machine on a given tape

crackpy

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

gracc

Graph theory approach for Modeling Electrical Circuits