jhrmnn

pyberny

Molecular structure optimizer

knitj

Alternative front-end to Jupyter kernels

mona

Calculation framework

xml2struct

Fast XML reader for Matlab

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

mona-demo

covid

dotfiles

fanalyse

Static Fortran analyzer

fprettify

auto-formatter for modern fortran source code

pyfhiaims

bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

codehash

Hashing Python code

deeperwin

DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.

dissertation

hydra

Hydra is a framework for elegantly configuring complex applications

i-pi

i-PI: a universal force engine

jhrmnn.github.io

libmbd

Many-body dispersion library

pi-circuit

poetry

Python dependency management and packaging made easy.

poetry-core

Poetry PEP 517 Build Backend & Core Utilities

pybudget

pyscf

Python module for quantum chemistry

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

rsync-backup

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sGDML

Reference implementation of the Symmetric Gradient Domain Machine Learning model

texoutparse

torchcubicspline

Interpolating natural cubic splines. Includes batching, GPU support, support for missing values, evaluating derivatives of the spline, and backpropagation.