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100_plus_python_projects_challenge

100+ Python Projects Challenge

ab-initio-thermodynamics-of-water

“Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

abipy

Open-source library for analyzing the results produced by ABINIT

abtem

ab initio Transmission Electron Microscopy

ace.jl

Parameterisation of Equivariant Properties of Particle Systems

ace1.jl

Atomic Cluster Expansion for Modelling Invariant Atomic Properties

ace1pack.jl

A complete pack of cards, all aces

acehamiltonians.jl

aces

A wrapper for many computational codes of thermal conductivity

ai4sciencetutorial

A tutorial for students that surveys basic ML techniques in ipython notebook format.

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

amset

Electronic transport properties from first-principles calculations

anharmonic-lattice-dynamics

Set of codes to extract force constants from force-displacements data, calculate thermal equilbrium state using SCP theory and thermal transport properties based on BTE

api_phonons

This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

apt-python4hpc

archer-gpu-course

ARCHER Introduction to GPU Programming

archer2-cpp

ARCHER2 C++ course

ase

Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase

assert

A simple yet slightly non-obvious assertion utility for Fortran 2018

atomate2

atomate2 is a library of computational materials science workflows

atomisticreversemontecarlo

OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.

atomman

Atomistic Manipulation Toolkit

atomsk

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

awesome-cv

:page_facing_up: Awesome CV is LaTeX template for your outstanding job application

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

best-of-jupyter

🏆 A ranked list of awesome Jupyter Notebook, Hub and Lab projects (extensions, kernels, tools). Updated weekly.

best-of-ml-python

🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.

best-practices-scientific-computing

Source for paper on best practices in scientific computing

brochure.jl

Julia编程指南