kovalp

progs

Implementation of QM/MM simulation algorithms doable with Fireball.

ANT.Gaussian

awesome-cpp

A curated list of awesome C++ (or C) frameworks, libraries, resources, and shiny things. Inspired by awesome-... stuff.

ceviche

:shrimp: Electromagnetic Simulation + Automatic Differentiation

create

EagerMOT

Official code for "EagerMOT: 3D Multi-Object Tracking via Sensor Fusion" [ICRA 2021]

grid

Python library for numerical (molecular) integration, interpolation, and differentiation.

JAC.jl

Jena Atomic Calculator

legume

🌱 Guided-mode expansion of photonic crystal slabs

hetzner-community-content

Hetzner Online Community Project

kallisto

Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules

molsym

Analytic point group algebra for molecular symmetry operations.

multi-object-tracking-in-python

📡 implementation of multi object tracking algorithms including PMBM (Poisson Multi Bernoulli Mixture filter) in Python 🐍

nicegui

Create web-based user interfaces with Python. The nice way.

particle-filter-tutorial

pointgroup

Python library to determine the point group of molecular geometries

posym

Point symmetry analysis tool for theoretical chemistry objects

posym-core

posym-normal-modes

Derivative of the PoSym project. The goal is to optimise and keep the core functionality.

pyDDA

Discrete Dipole Approximation made simple

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

quadpy

:triangular_ruler: Numerical integration (quadrature, cubature) in Python

rdeditor

Simple RDKit molecule editor GUI using PySide

sisl

Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)

sisl_approach_f2py

The goal is to find a way to compile the SISL package on Windows.

stochasticGW

Open-source stochastic GW software

tidynamics

A tiny package to compute the dynamics of stochastic and molecular simulations