mcocdawc

uni-stuttgart-phdthesis-template

Unofficial LuaLaTeX template for PhD theses at the University of Stuttgart, Germany; used e.g. for my PhD thesis: https://arxiv.org/abs/1910.05379

chemcoord

A python module for manipulating cartesian and internal coordinates.

mfi

Modern Fortran Interfaces to BLAS and LAPACK

ford

Automatically generates FORtran Documentation from comments within the code.

pandoc

Universal markup converter

M7

C++ FCIQMC Implementation

opendetex

Improved version of Detex - tool for extracting plain text from TeX and LaTeX sources

froggolearn

callcatcher

find unused code by collecting methods defined but not called or referenced

QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

pyblock

python module for performing blocking analysis on data containing serial correlations

ChemVox

This is the python source code of ChemVox (https://www.amazon.com/dp/B08G1C97J5). ChemVox is a free, ready to use Alexa skill that interfaces Amazon Web Services (AWS) with the PubChem chemical database and the TeraChem Cloud framework for cloud based quantum chemistry. ChemVox can answer questions related to the electronic properties of small and medium sized molecules in a matter of seconds, offering universal easy access to quantum chemistry simulations.

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

fypp

Python powered Fortran preprocessor

subsuper-proposal

Draft proposal for additional sub/superscript characters in Unicode

fprettify

auto-formatter for modern fortran source code

Pegamoid

Orbital viewer (mirror of https://gitlab.com/Jellby/Pegamoid)

fracbm-fpt-mc

Monte Carlo simulation of first passage times of fractional brownian motion

showthedocs

inja

A Template Engine for Modern C++

coretran

An easy to follow library to make Fortran easier in general with wrapped interfaces, sorting routines, kD-Trees, and other algorithms to handle scientific data and concepts. The library contains core fortran routines and object-oriented classes.

adjac

Automatic Differentiation (1st order) for Fortran 95

MedicalBagNet

Code for the paper 'Is Texture Predictive for Age and Sex in Brain MRI?'

NECI_STABLE

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

molcas_neci_interface

vim-plug

:hibiscus: Minimalist Vim Plugin Manager

fortran-language-server

Fortran Language Server for the Language Server Protocol

Parameters.jl

Types with default field values, keyword constructors and (un-)pack macros

cloudpickle

Extended pickling support for Python objects

Measurements.jl

Error propagation calculator and library for physical measurements. It supports real and complex numbers with uncertainty, arbitrary precision calculations, operations with arrays, and numerical integration.