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abipy

Open-source library for analyzing the results produced by ABINIT

adsm

A simulation of disease spread in livestock populations. Includes detection and containment simulation.

advancedtimeseries

aflow_qe_workflow

alert_monitor

amset

Electronic transport properties from first-principles calculations

applied_data_science_capstone

This repository contains artifacts of Applied Data Science Capstone

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

awesome-math

A curated list of awesome mathematics resources

bandstructure

Scripts for electronic band structure

bash_customize

bootstrap_css_js

ca2x-mg2x

MyProject

chimera

The update to Halo PC that never was

cif-parsers

Comparison of Crystallographic Information Format v1.1 and v2.0 parsers

cif2json

A proposal for CIF <-> JSON format conversion

cod-deb-packaging

Debian packaging of cod-tools

cod-tools

Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)

crystal_structures

A collection of crystal structures from first-principles simulations

crystdata

Archive of Crystal Structures

data-science

data-visualization-with-python-

disorder

docker-ubuntu-qe

DockerFile for Quantum Espresso running in ubuntu

docker-ubuntu-siesta

effmass

english-words

:memo: A text file containing 479k English words for all your dictionary/word-based projects e.g: auto-completion / autosuggestion

espresso-automation-scripts

Scripts for Quantum Espresso Automation

f90nml

A Python module and command line tool for working with Fortran namelists