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aiida-vasp

A plugin to AiiDA for running simulations with VASP

bash_scripts

keeping all bash scripts during various calculations

data-day-examples

Example notebooks for running the Spark and Machine Learning Examples

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

deepneuralnet-qsar

dft_calculations

DFT scripts

fftool

Tool to build force field input files for molecular simulation.

finite-difference-course

Material for a course on finite difference methods for differential equations.

fireworks

The Fireworks Workflow Management Repo.

machine-learning-algorithms-from-scratch

Implementing machine learning algorithms from scratch.

machine_learning_r-py_project1

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyquil

A Python library for quantum programming using Quil.

python_scientific_computing

scipy, numpy applications to solve scientific problems

q-e

Mirror of the Quantum ESPRESSO repository

qe-gpu

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

qiskit-aqua

Aqua provides a library and tools to build applications for noisy quantum computers.

qmlt

The Quantum Machine Learning Toolbox (QMLT) is a Strawberry Fields application that simplifies the optimization of variational quantum circuits (also known as parametrized quantum circuits).

quantum-neural-networks

This repository contains the source code used to produce the results presented in the paper "Continuous-variable quantum neural networks".

quantumkatas

Programming exercises for learning Q# and quantum computing

stephenjordan.github.io

strawberryfields

Strawberry Fields is a full-stack Python library for designing, simulating, and optimizing continuous variable (CV) quantum optical circuits.

vangogh

From Impressionism to Expressionism: Automatically Identifying Van Gogh's Paintings