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ant.gaussian

begin

Begin "Fireball computations by creating the matrix-elements interpolation files"

ceviche

:shrimp: Electromagnetic Simulation + Automatic Differentiation

create

fireball-qmd.github.io

Documentation for Fireball???

grid

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

hetzner-community-content

Hetzner Online Community Project

jac.jl

Jena Atomic Calculator

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

legume

🌱 Guided-mode expansion of photonic crystal slabs

libint

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

libnpy

c/fortran library to export numpy arrays

molgw

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

molito

Super simple molecular viewer using PyQt4

molsym

Analytic point group algebra for molecular symmetry operations.

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.

progs

Implementation of QM/MM simulation algorithms doable with Fireball.

pydda

Discrete Dipole Approximation made simple

pyscf

Link to current location

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.

qprop

Qprop is a time-dependent Schrödinger (or Kohn-Sham) solver, designed for the study of atoms (or other spherical systems) in intense (laser) fields.

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