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atomec

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

compphysics

Computational Physics codes

harpy

Hartree-Fock Python

hello_world

some test

implementingdft

Draft for my book about implementing density functional theory

jdftx

JDFTx: software for joint density functional theory

julia-bootcamp-2022

juliachem.jl

A research-grade quantum chemistry program written in Julia

kspy-uks

Spin polarized Kohn-Sham

lfdft

Density Functional Theory with Finite Difference and Lagrange Function Basis Sets

mala

Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

md-lab

Mainly a PIMD repository for research purposes.

mersenne-twister-in-python

A Mersenne Twister Random Number Generator

neural-network

Machine Learning library for educational purpose.

notebooks

:notebook: Playground to learn how to use Jupyter Notebooks for IPython, OCaml, Bash, Octave etc...

pwdft.jl

Plane wave density functional theory using Julia programming language

pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

pyscf

Python module for quantum chemistry

pyscfad

PySCF with auto-differentiation

pytodo

PyTODO.py - a pythonian way to handle tasks from the command line

qupled

Qupled is a python package that computes the thermodynamic properties of quantum plasmas via the dielectric formalism

rpg-astra

tinydft

A minimalistic atomic Density Functional Theory (DFT) code

typst

A new markup-based typesetting system that is powerful and easy to learn.

variational-quantum-monte-carlo

2014: Variational Monte Carlo for the harmonic oscillator, helium, hydrogen and H2 - IPython notebook and FORTRAN90

worm

Worm Algorithm for Bose-Hubbard and XXZ models