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arrow

Apache Arrow is a cross-language development platform for in-memory data. It specifies a standardized language-independent columnar memory format for flat and hierarchical data, organized for efficient analytic operations on modern hardware. It also provides computational libraries and zero-copy streaming messaging and interprocess communication. Languages currently supported include C, C++, Java, JavaScript, Python, and Ruby.

asmjit

Complete x86/x64 JIT and AOT Assembler for C++

atomgroup_olympics

Join us now for the bimillennial AtomGroup olympics! Where proposed AtomGroup replacements battle for glory.

cclib

Parsers and algorithms for computational chemistry logfiles

cclib-data

Computational chemistry logfiles used as regression tests by cclib

cclib.github.io

Pages for cclib

chemfiles

Library for reading and writing chemistry files

cinnabar-feedstock

A conda-smithy repository for cinnabar.

conda

OS-agnostic, system-level binary package manager and ecosystem

conda-forge-webservices

The heroku app deployed to run ```conda smithy recipe-lint``` for all conda-forge PRs

conda-smithy

The tool for managing conda-forge feedstocks.

csg

Automatically exported from code.google.com/p/votca

daspdb

distopia_2_the_highway_warrior

falass

Neutron and X-ray Reflectometry from Computer Simulation

fireworks

The Fireworks Workflow Management Repo.

foyer

A package for atom-typing as well as applying and disseminating forcefields

gcmcbenchmarks

Input files for GCMC benchmarking work

gcmcworkflow

Perform GCMC sampling using Fireworks!

gemmi

macromolecular crystallography library and utilities

gomc_gpu

For more information, please visit http://gomc.eng.wayne.edu/

gomc_serial

For more information, please visit http://gomc.eng.wayne.edu/

gregchung.github.io

Chung Research Group

gromacswrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.

gsoc

NumFOCUS Google Summer of Code Materials

gufe-feedstock

A conda-smithy repository for gufe.

hausdorff_scipy

hydraspa

ibisco

Hybrid scale coarse graining

inspyred

Python library for bio-inspired computational intelligence