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Computational Science Python Packages

Python packages with the GitHub topic computational-science. Sorted by relevance, with stars and monthly downloads.
pymc-devs
pytensor

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

1.1M 612 186
aiidateam
aiida-core

The official repository for the AiiDA code

37K 564 258
sciris
sciris

Fast, flexible tools to simplify scientific Python

31K 39 13
okkevaneck
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.

9K 17 1
VIDA-NYU
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.

6K 360 37
lukasturcani
stk

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

6K 284 52
VIDA-NYU
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.

905 360 37
jkglasbrenner
neighbormodels

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

799 3 2
jkglasbrenner
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.

736 0 0
VIDA-NYU
reprounzip-vagrant

Allows the ReproZip unpacker to create virtual machines

645 360 37
VIDA-NYU
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.

614 360 37
VIDA-NYU
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.

356 360 37
VIDA-NYU
reprounzip-qt

Graphical user interface for reprounzip, using Qt

347 360 37
VIDA-NYU
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.

270 360 37
porfanid
turing-machine-utils

Calculate the result of a turing machine on a given tape

253 0 0
dlr-wf
crackpy

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

199 96 16
Mehrdadghassabi
gracc

Graph theory approach for Modeling Electrical Circuits

74 5 0
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