Computational Science Python Packages

pytensor

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

1.8M 625 194

aiida-core

The official repository for the AiiDA code

38K 573 260

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.

12K 17 1

sciris

Fast, flexible tools to simplify scientific Python

11K 40 13

stk

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

10K 286 52

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.

4K 362 37

neighbormodels

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

914 3 2

reprounzip

Linux tool enabling reproducible experiments (unpacker)

708 362 37

reprounzip-vagrant

Allows the ReproZip unpacker to create virtual machines

559 362 37

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.

548 362 37

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.

425 0 0

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.

361 362 37

reprounzip-vistrails

Integrates the ReproZip unpacker with the VisTrails workflow management system

323 362 37

crackpy

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

293 101 15

reprozip-jupyter

Jupyter Notebook tracing/reproduction using ReproZip

260 362 37

turing-machine-utils

Calculate the result of a turing machine on a given tape

245 0 0

gracc

Solving Electrical Circuit using graph

81 5 0