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azureml-containers

Docker containers for running training scripts on AzureML

berny

Molecular structure optimizer

bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

caf-queue

Queue server for Caf

caftools

codehash

Hashing Python code

collatz

Collatz sequences visualization in Mathematica 10.1+

covid

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.

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

deployer

dft2

Hartree-Fock/Kohn-Sham in Matlab

dissertation

doi2bibtex

DOI to BibTeX converter

dotfiles

fanalyse

Static Fortran analyzer

fcompile

Fast Fortran build tool

fprettify

auto-formatter for modern fortran source code

hydra

Hydra is a framework for elegantly configuring complex applications

i-pi

i-PI: a universal force engine

jhrmnn.github.io

knitj

Alternative front-end to Jupyter kernels

libmbd

Many-body dispersion library

ljsim

mona

Calculation framework

mona-demo

nanotube-builder

owndrop

Your One-Click upload client for ownCloud

pi-circuit

poetry

Python dependency management and packaging made easy.